Molecule

ID:29307

General Information
Structure
Molecular Formula
C₁₈H₂₂ClNO₂
Molecular Mass
319.82578
Exact Mass
319.13390663
Charge
0
InChI
InChI=1S/C18H22ClNO2/c1-3-11-21-17-7-5-16(6-8-17)20-10-12-22-18-9-4-15(19)13-14(18)2/h4-9,13,20H,3,10-12H2,1-2H3
InChIKey
DNSBPOJLCXLVNB-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)NCCOc1ccc(cc1C)Cl
Isomeric Smiles
c1(c(ccc(c1)Cl)OCCNc1ccc(cc1)OCCC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7592006
LogD (pH = 7.4)
4.926584
Log P
4.9291987
Molar Refractivity
92.3858
Polarizability
35.242146
Polar Surface Area
30.49
Rotatable Bonds
8
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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