Molecule

ID:80658

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
InChIKey
GUOVBFFLXKJFEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nn[nH]2
Isomeric Smiles
n1nc2c(ccc(c2)C(=O)O)[nH]1
Calculated Properties
JChem
Acid pKa
3.7656727
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7767297
LogD (pH = 7.4)
-2.334799
Log P
0.9588651
Molar Refractivity
41.3143
Polarizability
16.117682
Polar Surface Area
78.87
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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