Molecule

ID:111972

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChIKey
VWSRWGFGAAKTQG-UHFFFAOYSA-N
Canonic Smiles
[O-]C(=O)c1ccccc1.[NH4+]
Isomeric Smiles
[NH4+].[O-]C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.0752335
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.19342963
LogD (pH = 7.4)
-1.4835135
Log P
1.6308287
Molar Refractivity
44.1513
Polarizability
12.569108
Polar Surface Area
40.13
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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