Molecule

ID:23158

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O
Molecular Mass
226.7026
Exact Mass
226.08729079
Charge
0
InChI
InChI=1S/C11H15ClN2O/c1-11(2,3)10(15)14-7-4-5-8(12)9(13)6-7/h4-6H,13H2,1-3H3,(H,14,15)
InChIKey
ZJQARRSANBOYSS-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.806497
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.785178
LogD (pH = 7.4)
2.7856057
Log P
2.7856114
Molar Refractivity
64.1286
Polarizability
23.744816
Polar Surface Area
55.12
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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