Molecule

ID:116435

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄O
Molecular Mass
224.64696
Exact Mass
224.04648861
Charge
0
InChI
InChI=1S/C9H9ClN4O/c1-15-8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6H2,1H3
InChIKey
ZCEFMZJSIWBAOR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nnnc1CCl
Isomeric Smiles
n1(c(nnn1)CCl)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5134075
LogD (pH = 7.4)
1.5134075
Log P
1.5134075
Molar Refractivity
58.65
Polarizability
21.875116
Polar Surface Area
52.83
Rotatable Bonds
3
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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