Molecule

ID:83069

General Information
Structure
Molecular Formula
C₁₂H₁₂ClN₃O
Molecular Mass
249.69618
Exact Mass
249.0668897
Charge
0
InChI
InChI=1S/C12H12ClN3O/c13-11-12(16-5-7-17-8-6-16)15-10-4-2-1-3-9(10)14-11/h1-4H,5-8H2
InChIKey
FMGODTXGSITMNK-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2ccccc2nc1N1CCOCC1
Isomeric Smiles
n1c(c(nc2c1cccc2)Cl)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.6072063
LogD (pH = 7.4)
2.6073
Log P
2.6073012
Molar Refractivity
67.1331
Polarizability
26.462378
Polar Surface Area
38.25
Rotatable Bonds
1
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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