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CBMicro_036125,,, :Molecular Weight395.2709 [g/mol]Molecular Formula

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摘 要:CBMicro_036125,,, :Molecular Weight395.2709 [g/mol]Molecular FormulaC16H15BrN2O3SXLogP2.1H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count6Tautomer Count4Exact Mass393.998676MonoIsotopic Mass393.998676Topological Polar Surface Area78.4Heavy Atom Co
[Synonyms]
CBMicro_036125


Properties Computed from Structure:Molecular Weight395.2709 [g/mol]Molecular FormulaC16H15BrN2O3SXLogP2.1H-Bond Donor3H-Bond Acceptor3Rotatable Bond Count6Tautomer Count4Exact Mass393.998676MonoIsotopic Mass393.998676Topological Polar Surface Area78.4Heavy Atom Count23Formal Charge0Complexity451Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count1Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: N-[1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]
thiophene-2-carboxamide
Canonical SMILES: C1=CSC(=C1)C(=O)NC(=CC2=CC=C(C=C2)Br)C(=O)NCCO
InChI: InChI=1/C16H15BrN2O3S/c17-12-5-3-11(4-6-12)10-13(15(21)18-7-8-20)19-16
(22)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,21)(H,19,22)/f/h18-19H


Compound Info:CID: 2874497  Create Date: 2005-07-29
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 25 Links


Substance Info:Substances: 3 Links

Category: [for same structure substances]Biological Properties: 1 Link
   ChemBank ( 1 )
SID: 11182016 - External ID: CBMicro_036125

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID: 40840697 - External ID: 2149314

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 4657183 - External ID: 4193831

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2874497Molecular Weight395.2709 [g/mol]Molecular FormulaC16H15BrN2O3SXLogP2.1H-Bond Donor3H-Bond Acceptor3  Links
Chemical Structure Search

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[Structure]
CBMicro_036125,,,   :Molecular Weight395.2709 [g/mol]Molecular Formula

[ Properties Computed from Structure]
Molecular Weight395.2709 [g/mol]
Molecular FormulaC16H15BrN2O3S
XLogP2.1
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count4
Exact Mass393.998676
MonoIsotopic Mass393.998676
Topological Polar Surface Area78.4
Heavy Atom Count23
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[1-(4-bromophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]
thiophene-2-carboxamide
Canonical SMILES: C1=CSC(=C1)C(=O)NC(=CC2=CC=C(C=C2)Br)C(=O)NCCO
InChI: InChI=1/C16H15BrN2O3S/c17-12-5-3-11(4-6-12)10-13(15(21)18-7-8-20)19-16
(22)14-2-1-9-23-14/h1-6,9-10,20H,7-8H2,(H,18,21)(H,19,22)/f/h18-19H

 
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