Molecule

ID:90301

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-4,10H,5H2
InChIKey
USGRADVWEOYHGX-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(n1)C=O
Isomeric Smiles
n1c(cccc1CO)C=O
Calculated Properties
JChem
Acid pKa
14.146096
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.45500264
LogD (pH = 7.4)
0.45671895
Log P
0.45674098
Molar Refractivity
36.3936
Polarizability
13.803405
Polar Surface Area
50.19
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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