Molecule

ID:72882

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₅O₃
Molecular Mass
233.18358
Exact Mass
233.05488911
Charge
0
InChI
InChI=1S/C9H7N5O3/c15-8(9(16)17)10-6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,(H,10,15)(H,16,17)(H,11,12,13,14)
InChIKey
VWQZJJZGISNFOE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1
Isomeric Smiles
c1(cccc(c1)NC(=O)C(=O)O)c1nnn[nH]1
Calculated Properties
JChem
Acid pKa
2.448437
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.5757756
LogD (pH = 7.4)
-4.661124
Log P
0.4511104
Molar Refractivity
70.0781
Polarizability
21.191483
Polar Surface Area
120.86
Rotatable Bonds
3
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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