Molecule

ID:23591

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₂
Molecular Mass
128.16898
Exact Mass
128.08372962
Charge
0
InChI
InChI=1S/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+
InChIKey
RPVPMVHPERYZNF-SNAWJCMRSA-N
Canonic Smiles
OC(=O)/C=C/C(C)(C)C
Isomeric Smiles
C(=O)(/C=C/C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
5.1945853
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.471427
LogD (pH = 7.4)
-0.23677523
Log P
1.9512172
Molar Refractivity
36.5896
Polarizability
13.895591
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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