Molecule

ID:21020

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-10-3-2-4-11(7-10)9-14-12-5-6-13-8-12;/h2-4,7,12-13H,5-6,8-9H2,1H3;1H
InChIKey
INXZUWKFSHGLQE-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)COC1CNCC1.Cl
Isomeric Smiles
C1C(CNC1)OCc1cccc(c1)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2879153
LogD (pH = 7.4)
-0.9065761
Log P
1.9462425
Molar Refractivity
57.9573
Polarizability
22.802385
Polar Surface Area
21.26
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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