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Oprea1_476996,Oprea1_868756,ZINC00879606,NCGC00098667-01,BAS 02052774,

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摘 要:Oprea1_476996,Oprea1_868756,ZINC00879606,NCGC00098667-01,BAS 02052774,A2324/0098028, methyl,2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5,6,7,,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxylate,Canonical SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)NC2=C(C3=
[Synonyms]
Oprea1_476996
Oprea1_868756
ZINC00879606
NCGC00098667-01
BAS 02052774
A2324/0098028

[Structure]
Oprea1_476996,Oprea1_868756,ZINC00879606,NCGC00098667-01,BAS 02052774,

[ Properties Computed from Structure]
Molecular Weight407.91098 [g/mol]
Molecular FormulaC20H22ClNO4S
XLogP4.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass407.095807
MonoIsotopic Mass407.095807
Topological Polar Surface Area64.6
Heavy Atom Count27
Formal Charge0
Complexity534
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-(4-chloro-2-methylphenoxy)acetyl]amino]-5,6,7,
8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxylate
Canonical SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)NC2=C(C3=C(S2)CCCCC3)C(=O)OC
InChI: InChI=1/C20H22ClNO4S/c1-12-10-13(21)8-9-15(12)26-11-17(23)22-19-18(20
(24)25-2)14-6-4-3-5-7-16(14)27-19/h8-10H,3-7,11H2,1-2H3,(H,22,23)/f/h22H

 
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