Molecule

ID:53820

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀Cl₂N₄O
Molecular Mass
249.0972
Exact Mass
248.02316632
Charge
0
InChI
InChI=1S/C8H8N4O.2ClH/c9-4-7-11-8(12-13-7)6-2-1-3-10-5-6;;/h1-3,5H,4,9H2;2*1H
InChIKey
VCISCFABTKWQSA-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1cccnc1.Cl.Cl
Isomeric Smiles
c1(c2noc(n2)CN)cccnc1.Cl.Cl
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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