Molecule

ID:68390

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)6-4-3-8-2-1-5(4)9-10-6/h1-3H,(H,9,10)(H,11,12)
InChIKey
JEFULTKTESMWLS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1cncc2
Isomeric Smiles
c1c2c(ccn1)[nH]nc2C(=O)O
Calculated Properties
JChem
Acid pKa
2.4891074
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1044116
LogD (pH = 7.4)
-1.6144987
Log P
-1.0950986
Molar Refractivity
40.8004
Polarizability
16.111303
Polar Surface Area
78.87
Rotatable Bonds
1
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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