Molecule

ID:74008

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O
Molecular Mass
188.18602
Exact Mass
188.0698109
Charge
0
InChI
InChI=1S/C9H8N4O/c1-5-4-10-11-6-2-3-7-9(8(5)6)13-14-12-7/h4H,2-3H2,1H3
InChIKey
HZAFBLUOMVLSBI-UHFFFAOYSA-N
Canonic Smiles
Cc1cnnc2c1c1nonc1CC2
Isomeric Smiles
n1ncc(c2c1CCc1nonc21)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.22137934
LogD (pH = 7.4)
0.22208558
Log P
0.2220946
Molar Refractivity
51.373
Polarizability
19.193922
Polar Surface Area
64.7
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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