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Oprea1_110179,ZINC02085506,IVK/8153767,AK-968/12687208, propan-2-yl,2-

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摘 要:Oprea1_110179,ZINC02085506,IVK/8153767,AK-968/12687208, propan-2-yl,2-[(2-chlorobenzoyl)amino]-5,6,7,,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxylate,Canonical SMILES: CC(C)OC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=CC=CC=C3Cl,InChI: InChI=1/C20H22ClNO3S/
[Synonyms]
Oprea1_110179
ZINC02085506
IVK/8153767
AK-968/12687208

[Structure]
Oprea1_110179,ZINC02085506,IVK/8153767,AK-968/12687208, propan-2-yl,2-

[ Properties Computed from Structure]
Molecular Weight391.91158 [g/mol]
Molecular FormulaC20H22ClNO3S
XLogP5.2
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass391.100892
MonoIsotopic Mass391.100892
Topological Polar Surface Area55.4
Heavy Atom Count26
Formal Charge0
Complexity515
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: propan-2-yl
2-[(2-chlorobenzoyl)amino]-5,6,7,
8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxylate
Canonical SMILES: CC(C)OC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=CC=CC=C3Cl
InChI: InChI=1/C20H22ClNO3S/c1-12(2)25-20(24)17-14-9-4-3-5-11-16(14)26-19(17)
22-18(23)13-8-6-7-10-15(13)21/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,22,
23)/f/h22H

 
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