Molecule

ID:45942

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H18ClNO/c1-13(2,3)11-6-9(14)4-5-12(11)16-10-7-15-8-10/h4-6,10,15H,7-8H2,1-3H3
InChIKey
MADOSDOFQJLIOJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(C)(C)C)OC1CNC1
Isomeric Smiles
c1(c(OC2CNC2)ccc(c1)Cl)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6373542
LogD (pH = 7.4)
2.2870977
Log P
3.4885142
Molar Refractivity
66.4175
Polarizability
26.468468
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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