Molecule

ID:38206

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₂
Molecular Mass
137.13598
Exact Mass
137.04767847
Charge
0
InChI
InChI=1S/C7H7NO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4H,1H3,(H,9,10)
InChIKey
HNTZKNJGAFJMHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1C
Isomeric Smiles
C(=O)(O)c1c(C)nccc1
Calculated Properties
JChem
Acid pKa
1.8688586
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.194382
LogD (pH = 7.4)
-2.4119756
Log P
-1.0634251
Molar Refractivity
35.7488
Polarizability
13.549083
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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