Molecule

ID:114542

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O
Molecular Mass
249.69618
Exact Mass
249.0668897
Charge
0
InChI
InChI=1S/C12H12ClN3O/c1-17-10-4-2-3-9(7-10)8-14-12-6-5-11(13)15-16-12/h2-7H,8H2,1H3,(H,14,16)
InChIKey
MSGHGRCTYKVJHZ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CNc1ccc(nn1)Cl
Isomeric Smiles
n1nc(Cl)ccc1NCc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
17.315111
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.233791
LogD (pH = 7.4)
2.2340593
Log P
2.234063
Molar Refractivity
71.2136
Polarizability
25.581884
Polar Surface Area
47.04
Rotatable Bonds
4
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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