Molecule

ID:55883

General Information
Structure
Molecular Formula
C₈H₉N₅O
Molecular Mass
191.18996
Exact Mass
191.08070993
Charge
0
InChI
InChI=1S/C8H9N5O/c1-14-8-3-6(9)2-7(4-8)13-5-10-11-12-13/h2-5H,9H2,1H3
InChIKey
GPQFDWVYGLVWBK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)cc(c1)n1cnnn1
Isomeric Smiles
c1c(cc(cc1N)n1nnnc1)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.017133325
LogD (pH = 7.4)
0.02398487
Log P
0.024072934
Molar Refractivity
54.1565
Polarizability
19.336552
Polar Surface Area
78.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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