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125873-65-6 2-[(1S)-2-methylidenecyclopropyl]acetic acid,Canonical SMI

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摘 要:125873-65-6 2-[(1S)-2-methylidenecyclopropyl]acetic acid,Canonical SMILES: C=C1CC1CC(=O)O,Isomeric SMILES: C=C1C[C@H]1CC(=O)O,InChI: InChI=1/C6H8O2/c1-4-2-5(4)3-6(7)8/h5H,1-3H2,(H,7,8)/t5-/m0/s1/f/h7H,Molecular Weight112.12652 [g/mol]Molecular Formul
[Synonyms]
125873-65-6
[Structure]
125873-65-6 2-[(1S)-2-methylidenecyclopropyl]acetic acid,Canonical SMI

[ Properties Computed from Structure]
Molecular Weight112.12652 [g/mol]
Molecular FormulaC6H8O2
XLogP0.5
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count2
Exact Mass112.05243
MonoIsotopic Mass112.05243
Topological Polar Surface Area37.3
Heavy Atom Count8
Formal Charge0
Complexity138
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[(1S)-2-methylidenecyclopropyl]acetic acid
Canonical SMILES: C=C1CC1CC(=O)O
Isomeric SMILES: C=C1C[C@H]1CC(=O)O
InChI: InChI=1/C6H8O2/c1-4-2-5(4)3-6(7)8/h5H,1-3H2,(H,7,8)/t5-/m0/s1/f/h7H

 
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