Molecule

ID:114057

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c13-7(14)4-12-5-11-8-6(9(12)15)2-1-3-10-8/h1-3,5H,4H2,(H,13,14)
InChIKey
LAJVSGQTTAHCHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c(c1=O)cccn2
Isomeric Smiles
n1(c(=O)c2c(nc1)nccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.7891912
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.8489616
LogD (pH = 7.4)
-3.6918612
Log P
-0.19681373
Molar Refractivity
52.0373
Polarizability
18.43073
Polar Surface Area
82.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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