Molecule

ID:12682

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c1-2-8-5-3-4-6(8)7(9)10/h2-5H,1H2,(H,9,10)
InChIKey
QKMWGJRTHOVYTE-UHFFFAOYSA-N
Canonic Smiles
C=Cn1cccc1C(=O)O
Isomeric Smiles
c1cc(n(c1)C=C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5768728
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.558596
LogD (pH = 7.4)
-1.9919064
Log P
1.3590645
Molar Refractivity
36.5394
Polarizability
13.894571
Polar Surface Area
42.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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