Molecule

ID:29079

General Information
Structure
Molecular Formula
C₁₆H₁₈ClNO₂
Molecular Mass
291.77262
Exact Mass
291.1026065
Charge
0
InChI
InChI=1S/C16H18ClNO2/c1-12-3-4-13(11-16(12)17)18-9-10-20-15-7-5-14(19-2)6-8-15/h3-8,11,18H,9-10H2,1-2H3
InChIKey
VTFNBUXBUGZSOI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCCNc1ccc(c(c1)Cl)C
Isomeric Smiles
c1(cc(NCCOc2ccc(cc2)OC)ccc1C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.030297
LogD (pH = 7.4)
4.0496163
Log P
4.0498686
Molar Refractivity
83.1132
Polarizability
31.564018
Polar Surface Area
30.49
Rotatable Bonds
6
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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