Molecule

ID:5581

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)
InChIKey
YDXXLJMIHMIOIF-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1c[nH]c2c1cccc2)NCC(=O)O
Isomeric Smiles
OC(=O)CNC(=O)Cc1c[nH]c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-2.53
LogD (pH = 5.5)
-0.87
Log P
0.60
Rotatable Bonds
4
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.04
Polar Surface Area
82.19
Polarizability
23.09
Molar Refractivity
61.26
LOG S
-2.25
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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