Molecule

ID:45468

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O
Molecular Mass
226.7026
Exact Mass
226.08729079
Charge
0
InChI
InChI=1S/C11H15ClN2O/c1-7(2)5-11(15)14-8-3-4-9(12)10(13)6-8/h3-4,6-7H,5,13H2,1-2H3,(H,14,15)
InChIKey
BRZQCGTYVCSWPQ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)Nc1ccc(c(c1)N)Cl)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)CC(C)C
Calculated Properties
JChem
Acid pKa
14.071933
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4177635
LogD (pH = 7.4)
2.4181929
Log P
2.4181986
Molar Refractivity
64.2027
Polarizability
23.744846
Polar Surface Area
55.12
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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