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Maybridge3_001058,ZINC00141674,IDI1_012445,CD 10189,SR-01000637924-1,

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摘 要:Maybridge3_001058,ZINC00141674,IDI1_012445,CD 10189,SR-01000637924-1, (2-methyl-5-oxo-1-cyclopentenyl) thiophene-2-carboxylate,Canonical SMILES: CC1=C(C(=O)CC1)OC(=O)C2=CC=CS2,InChI: InChI=1/C11H10O3S/c1-7-4-5-8(12)10(7)14-11(13)9-3-2-6-15-9/h2-3,6H,
[Synonyms]
Maybridge3_001058
ZINC00141674
IDI1_012445
CD 10189
SR-01000637924-1

[Structure]
Maybridge3_001058,ZINC00141674,IDI1_012445,CD 10189,SR-01000637924-1,

[ Properties Computed from Structure]
Molecular Weight222.2603 [g/mol]
Molecular FormulaC11H10O3S
XLogP0.9
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count10
Exact Mass222.035065
MonoIsotopic Mass222.035065
Topological Polar Surface Area43.4
Heavy Atom Count15
Formal Charge0
Complexity333
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: (2-methyl-5-oxo-1-cyclopentenyl) thiophene-2-carboxylate
Canonical SMILES: CC1=C(C(=O)CC1)OC(=O)C2=CC=CS2
InChI: InChI=1/C11H10O3S/c1-7-4-5-8(12)10(7)14-11(13)9-3-2-6-15-9/h2-3,6H,
4-5H2,1H3

 
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