Molecule

ID:17629

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H,11,12)(H,13,14)
InChIKey
VZCDZCUPZRFWAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1)c1cccnc1
Isomeric Smiles
c1(c2cccnc2)cc(n[nH]1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1329775
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3535571
LogD (pH = 7.4)
-2.7052364
Log P
-0.4130754
Molar Refractivity
49.4864
Polarizability
19.525558
Polar Surface Area
78.87
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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