Molecule

ID:19392

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO
Molecular Mass
227.73042
Exact Mass
227.10769188
Charge
0
InChI
InChI=1S/C12H17NO.ClH/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;/h5-8,12-13H,2-4,9H2,1H3;1H
InChIKey
HHKSIGUAVGMWRO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1CCCCN1.Cl
Isomeric Smiles
N1C(c2ccc(cc2)OC)CCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9074786
LogD (pH = 7.4)
0.07296543
Log P
2.2840567
Molar Refractivity
57.5814
Polarizability
22.865952
Polar Surface Area
21.26
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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