Molecule

ID:17716

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O
Molecular Mass
237.68548
Exact Mass
237.0668897
Charge
0
InChI
InChI=1S/C11H12ClN3O/c1-15-9-5-3-2-4-8(9)14-10(15)7-13-11(16)6-12/h2-5H,6-7H2,1H3,(H,13,16)
InChIKey
JCUHJXHFEGAMCK-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1nc2c(n1C)cccc2
Isomeric Smiles
c12c(nc(n1C)CNC(=O)CCl)cccc2
Calculated Properties
JChem
Acid pKa
11.028365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9438948
LogD (pH = 7.4)
1.0368737
Log P
1.0383054
Molar Refractivity
61.8626
Polarizability
24.954575
Polar Surface Area
46.92
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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