Molecule

ID:56245

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O
Molecular Mass
151.16586
Exact Mass
151.07456192
Charge
0
InChI
InChI=1S/C7H9N3O/c8-7-3-1-2-6(10-7)4-5-9-11/h1-3,5,11H,4H2,(H2,8,10)/b9-5+
InChIKey
HWGIAWUEOPPQSC-WEVVVXLNSA-N
Canonic Smiles
Nc1cccc(n1)C/C=N/O
Isomeric Smiles
N(=C\Cc1nc(ccc1)N)/O
Calculated Properties
JChem
Acid pKa
9.497761
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.32608417
LogD (pH = 7.4)
0.36482266
Log P
0.39556712
Molar Refractivity
42.7469
Polarizability
15.678857
Polar Surface Area
71.5
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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