Molecule

ID:18191

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-6(12)5-4-10-3-1-2-8-7(10)9-5/h1-4H,(H,11,12)
InChIKey
GHGDMYPURSIGNB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(n1)nccc2
Isomeric Smiles
c1ccn2c(n1)nc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.203649
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.461848
LogD (pH = 7.4)
-3.6010728
Log P
-0.14927186
Molar Refractivity
41.6738
Polarizability
14.839063
Polar Surface Area
67.49
Rotatable Bonds
1
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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