Molecule

ID:29232

General Information
Structure
Molecular Formula
C₁₈H₂₂ClNO₂
Molecular Mass
319.82578
Exact Mass
319.13390663
Charge
0
InChI
InChI=1S/C18H22ClNO2/c1-4-15(22-17-8-6-5-7-13(17)2)12-20-14-9-10-18(21-3)16(19)11-14/h5-11,15,20H,4,12H2,1-3H3
InChIKey
WIHOPVMYHSBYEM-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccccc1C)CNc1ccc(c(c1)Cl)OC
Isomeric Smiles
c1(cc(NCC(Oc2c(C)cccc2)CC)ccc1OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.9071054
LogD (pH = 7.4)
4.9878325
Log P
4.988966
Molar Refractivity
92.056
Polarizability
35.270218
Polar Surface Area
30.49
Rotatable Bonds
7
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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