Molecule

ID:18498

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey
OSMAGAVKVRGYGR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccncc1C
Isomeric Smiles
C(=O)(c1c(cncc1)C)O
Calculated Properties
JChem
Acid pKa
2.5499928
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1111146
LogD (pH = 7.4)
-2.4609857
Log P
0.39110956
Molar Refractivity
36.1985
Polarizability
13.549329
Polar Surface Area
50.19
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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