Molecule

ID:31246

General Information
Structure
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-7-2-4-8(5-3-7)10-12-9(6-11)13-14-10;/h2-5H,6,11H2,1H3;1H
InChIKey
VMWUFXZSSCHTHD-UHFFFAOYSA-N
Canonic Smiles
NCc1noc(n1)c1ccc(cc1)C.Cl
Isomeric Smiles
n1c(onc1CN)c1ccc(cc1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.0010178061
LogD (pH = 7.4)
1.6125865
Log P
1.9472929
Molar Refractivity
64.801
Polarizability
20.842993
Polar Surface Area
64.94
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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