Molecule

ID:81899

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇N₃O₂
Molecular Mass
237.21358
Exact Mass
237.05382648
Charge
0
InChI
InChI=1S/C13H7N3O2/c14-6-7-5-9-11(17)8-3-1-2-4-10(8)18-13(9)16-12(7)15/h1-5H,(H2,15,16)
InChIKey
OITYIVNLFRQWRA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2c(nc1N)oc1c(c2=O)cccc1
Isomeric Smiles
n1c(c(cc2c1oc1ccccc1c2=O)C#N)N
Calculated Properties
JChem
Acid pKa
17.81375
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.958053
LogD (pH = 7.4)
1.9580531
Log P
1.9580531
Molar Refractivity
65.7084
Polarizability
24.073128
Polar Surface Area
89.0
Rotatable Bonds
0
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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