Molecule

ID:21087

General Information
Structure
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H17NO.ClH/c1-2-10-4-5-12(8-11(10)3-1)15-13-6-7-14-9-13;/h4-5,8,13-14H,1-3,6-7,9H2;1H
InChIKey
VAXYQHPZWPJXMM-UHFFFAOYSA-N
Canonic Smiles
C1NCC(C1)Oc1ccc2c(c1)CCC2.Cl
Isomeric Smiles
c12cc(OC3CCNC3)ccc1CCC2.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8237605
LogD (pH = 7.4)
-0.3473776
Log P
2.4070585
Molar Refractivity
60.6934
Polarizability
23.818256
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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