Molecule

ID:105025

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c15-7-14-11(12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2,(H,14,15)(H,16,17)
InChIKey
RNEMLJPSSOJRHX-UHFFFAOYSA-N
Canonic Smiles
O=CNC(C(=O)O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
OC(=O)C(Cc1c[nH]c2c1cccc2)NC=O
Calculated Properties
JChem
Acid pKa
4.058886
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.5065123
LogD (pH = 7.4)
-2.177803
Log P
0.9465249
Molar Refractivity
61.1561
Polarizability
24.612677
Polar Surface Area
82.19
Rotatable Bonds
4
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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