Molecule

ID:28097

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O
Molecular Mass
237.68548
Exact Mass
237.0668897
Charge
0
InChI
InChI=1S/C11H12ClN3O/c1-16-6-9-10(11(13)15-14-9)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H3,13,14,15)
InChIKey
RUOLMSGFFDAALU-UHFFFAOYSA-N
Canonic Smiles
COCc1n[nH]c(c1c1ccc(cc1)Cl)N
Isomeric Smiles
c1(c([nH]nc1COC)N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.88204
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7458405
LogD (pH = 7.4)
1.7463074
Log P
1.7463136
Molar Refractivity
64.685
Polarizability
25.44872
Polar Surface Area
63.93
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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