Molecule

ID:100970

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;/h1-3,5-6,12,14H,4,7-10H2;1H
InChIKey
PHJDPNCYJSWYGY-UHFFFAOYSA-N
Canonic Smiles
OC1CCCN(C1)Cc1ccccc1.Cl
Isomeric Smiles
N1(Cc2ccccc2)CC(O)CCC1.Cl
Calculated Properties
JChem
Acid pKa
14.885864
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5069664
LogD (pH = 7.4)
0.08998696
Log P
1.6901051
Molar Refractivity
58.1042
Polarizability
22.809
Polar Surface Area
23.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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