Molecule

ID:78881

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O
Molecular Mass
174.15944
Exact Mass
174.05416083
Charge
0
InChI
InChI=1S/C8H6N4O/c13-5-7-4-12(6-11-7)8-9-2-1-3-10-8/h1-6H
InChIKey
LCRBOCRJBFMASO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncn(c1)c1ncccn1
Isomeric Smiles
n1(c2ncccn2)cc(nc1)C=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.22150664
LogD (pH = 7.4)
0.24104474
Log P
0.2413
Molar Refractivity
56.8155
Polarizability
16.904127
Polar Surface Area
60.67
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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