Molecule

ID:114056

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c9-5-2-1-3-7-8(5)4-6(10)11/h1-3H,4H2,(H,10,11)
InChIKey
FGYLAVOPHWUTBM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ncccc1=O
Isomeric Smiles
n1(c(=O)cccn1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5071998
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.8360653
LogD (pH = 7.4)
-4.224536
Log P
-0.85131335
Molar Refractivity
36.9422
Polarizability
13.418496
Polar Surface Area
69.97
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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