Molecule

ID:67448

General Information
Structure
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
InChIKey
WGNUNYPERJMVRM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccnc1
Isomeric Smiles
c1c(cccn1)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.75
LogD (pH = 5.5)
-1.18
Log P
-0.59
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.61
Polar Surface Area
50.19
Polarizability
13.18
Molar Refractivity
35.21
LOG S
0.14
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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