Molecule

ID:46959

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁Cl₂NO
Molecular Mass
338.27144
Exact Mass
337.10001966
Charge
0
InChI
InChI=1S/C18H20ClNO.ClH/c19-17-12-16(15-4-2-1-3-5-15)6-7-18(17)21-13-14-8-10-20-11-9-14;/h1-7,12,14,20H,8-11,13H2;1H
InChIKey
IPSWRXUTWNPGAC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1OCC1CCNCC1)c1ccccc1.Cl
Isomeric Smiles
c1(cc(c(OCC2CCNCC2)cc1)Cl)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9397827
LogD (pH = 7.4)
1.4005535
Log P
4.1712036
Molar Refractivity
87.4366
Polarizability
35.724773
Polar Surface Area
21.26
Rotatable Bonds
4
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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