Molecule

ID:28756

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClNO
Molecular Mass
275.77322
Exact Mass
275.10769188
Charge
0
InChI
InChI=1S/C16H18ClNO/c1-12-3-8-16(13(2)11-12)18-9-10-19-15-6-4-14(17)5-7-15/h3-8,11,18H,9-10H2,1-2H3
InChIKey
BJTMQTHPEUFQQJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCCNc1ccc(cc1C)C
Isomeric Smiles
c1(c(ccc(c1)C)NCCOc1ccc(Cl)cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.6767473
LogD (pH = 7.4)
4.720375
Log P
4.720961
Molar Refractivity
81.6912
Polarizability
30.808321
Polar Surface Area
21.26
Rotatable Bonds
5
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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