Molecule

ID:69815

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H
InChIKey
HJBLUNHMOKFZQX-UHFFFAOYSA-N
Canonic Smiles
On1nnc2c(c1=O)cccc2
Isomeric Smiles
n1nn(c(=O)c2c1cccc2)O
Calculated Properties
JChem
Acid pKa
5.71594
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5805662
LogD (pH = 7.4)
0.17313844
Log P
1.7858025
Molar Refractivity
44.9457
Polarizability
14.812348
Polar Surface Area
65.26
Rotatable Bonds
0
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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