Molecule

ID:38048

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₃O₂
Molecular Mass
163.1335
Exact Mass
163.03817642
Charge
0
InChI
InChI=1S/C7H5N3O2/c11-7(12)5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,11,12)(H,8,9,10)
InChIKey
UFKAACYLUOQSFH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1cccn2
Isomeric Smiles
c1(n[nH]c2c1cccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1152065
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8716458
LogD (pH = 7.4)
-2.9703941
Log P
0.48953056
Molar Refractivity
40.753
Polarizability
15.475625
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
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Molecule Details
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References
Bioactivity
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