Molecule
ID:40736
General Information
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-1-2-8(11-5-7)12-4-3-10-6-12/h1-6H,(H,13,14)
InChIKey
HHWABXGAQNCVFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)n1cncc1
Isomeric Smiles
n1(c2ncc(C(=O)O)cc2)cncc1
Calculated Properties
JChem
Acid pKa
3.8587582
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1078289
LogD (pH = 7.4)
-2.1776423
Log P
-1.045057
Molar Refractivity
59.4192
Polarizability
18.224619
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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