Molecule

ID:29236

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO₃
Molecular Mass
335.82518
Exact Mass
335.12882125
Charge
0
InChI
InChI=1S/C18H22ClNO3/c1-3-22-10-11-23-17-7-5-4-6-14(17)13-20-15-8-9-18(21-2)16(19)12-15/h4-9,12,20H,3,10-11,13H2,1-2H3
InChIKey
QRRBLXPBVOFRET-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccccc1CNc1ccc(c(c1)Cl)OC
Isomeric Smiles
c1(cc(NCc2c(OCCOCC)cccc2)ccc1OC)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7331135
LogD (pH = 7.4)
3.7685604
Log P
3.7690318
Molar Refractivity
94.3877
Polarizability
36.03805
Polar Surface Area
39.72
Rotatable Bonds
9
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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