Molecule

ID:17631

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H,(H,13,14)
InChIKey
CFDCJKUCKNZXBW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)n1cnnc1
Isomeric Smiles
c1(n2cnnc2)cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.966269
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1129203
LogD (pH = 7.4)
-2.7471087
Log P
0.43354157
Molar Refractivity
61.4788
Polarizability
18.878958
Polar Surface Area
68.01
Rotatable Bonds
2
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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