Molecule

ID:1819

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKey
XFDUHJPVQKIXHO-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)O
Isomeric Smiles
Nc1cccc(c1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.78
LogD (pH = 5.5)
-0.01
Log P
0.63
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.81
Polar Surface Area
63.32
Polarizability
13.41
Molar Refractivity
38.01
LOG S
-1.30
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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