Molecule

ID:56121

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₂
Molecular Mass
251.70876
Exact Mass
251.07130637
Charge
0
InChI
InChI=1S/C13H14ClNO2/c1-9(10-5-3-2-4-6-10)15-8-11(13(14)17)7-12(15)16/h2-6,9,11H,7-8H2,1H3
InChIKey
GLQDYQMUQCZQTC-UHFFFAOYSA-N
Canonic Smiles
CC(N1CC(CC1=O)C(=O)Cl)c1ccccc1
Isomeric Smiles
C(=O)(C1CN(C(c2ccccc2)C)C(=O)C1)Cl
Calculated Properties
JChem
Acid pKa
17.610062
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6970965
LogD (pH = 7.4)
1.6970966
Log P
1.6970966
Molar Refractivity
66.1304
Polarizability
25.645233
Polar Surface Area
37.38
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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