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Oprea1_860383,ZINC00924726,ASN 03016983, methyl,2-[[2-(1-methyl-5-phen

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摘 要:Oprea1_860383,ZINC00924726,ASN 03016983, methyl,2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]benzoate,Canonical SMILES: CN1C(=CN=C1SCC(=O)NC2=CC=CC=C2C(=O)OC)C3=CC=CC=C3,InChI: InChI=1/C20H19N3O3S/c1-23-17(14-8-4-3-5-9-14)12-21-20(23)27
[Synonyms]
Oprea1_860383
ZINC00924726
ASN 03016983

[Structure]
Oprea1_860383,ZINC00924726,ASN 03016983, methyl,2-[[2-(1-methyl-5-phen

[ Properties Computed from Structure]
Molecular Weight381.44816 [g/mol]
Molecular FormulaC20H19N3O3S
XLogP3.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count3
Exact Mass381.114712
MonoIsotopic Mass381.114712
Topological Polar Surface Area73.2
Heavy Atom Count27
Formal Charge0
Complexity513
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: methyl
2-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]benzoate
Canonical SMILES: CN1C(=CN=C1SCC(=O)NC2=CC=CC=C2C(=O)OC)C3=CC=CC=C3
InChI: InChI=1/C20H19N3O3S/c1-23-17(14-8-4-3-5-9-14)12-21-20(23)27-13-18(24)22-
16-11-7-6-10-15(16)19(25)26-2/h3-12H,13H2,1-2H3,(H,22,24)/f/h22H

 
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