Molecule

ID:123711

General Information
Structure
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6/h1-3,5H,4,9H2
InChIKey
YMSAQOZOTRIKJQ-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1cccnc1
Isomeric Smiles
n1c(noc1CN)c1cnccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.401427
LogD (pH = 7.4)
0.0341291
Log P
0.21371897
Molar Refractivity
57.7287
Polarizability
18.194786
Polar Surface Area
77.83
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
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References
Bioactivity
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