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STK110010,BAS 03634006,3-[1-(4-Acetylamino-phenyl)-5-(4-chloro-phenyl)

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摘 要:STK110010,BAS 03634006,3-[1-(4-Acetylamino-phenyl)-5-(4-chloro-phenyl)-1H-pyrrol-2-yl]-propionic acid, 3-[1-(4-acetamidophenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid,Canonical SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=CC=C2C3=CC=C(C=C3)Cl)CCC(=O)O,InCh
[Synonyms]
STK110010
BAS 03634006
3-[1-(4-Acetylamino-phenyl)-5-(4-chloro-phenyl)-1H-pyrrol-2-yl]-propionic acid

[Structure]
STK110010,BAS 03634006,3-[1-(4-Acetylamino-phenyl)-5-(4-chloro-phenyl)

[ Properties Computed from Structure]
Molecular Weight382.84016 [g/mol]
Molecular FormulaC21H19ClN2O3
XLogP4.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass382.10842
MonoIsotopic Mass382.10842
Topological Polar Surface Area71.3
Heavy Atom Count27
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[1-(4-acetamidophenyl)-5-(4-chlorophenyl)pyrrol-2-yl]propanoic acid
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)N2C(=CC=C2C3=CC=C(C=C3)Cl)CCC(=O)O
InChI: InChI=1/C21H19ClN2O3/c1-14(25)23-17-6-8-18(9-7-17)24-19(11-13-21(26)27)
10-12-20(24)15-2-4-16(22)5-3-15/h2-10,12H,11,13H2,1H3,(H,23,25)(H,26,
27)/f/h23,26H

 
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