Molecule

ID:28912

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁Cl₂NO
Molecular Mass
338.27144
Exact Mass
337.10001966
Charge
0
InChI
InChI=1S/C18H21Cl2NO/c1-18(2,3)13-4-6-17(7-5-13)22-9-8-21-16-11-14(19)10-15(20)12-16/h4-7,10-12,21H,8-9H2,1-3H3
InChIKey
HDJMRAHVNZHJBZ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)OCCNc1cc(Cl)cc(c1)Cl)(C)C
Isomeric Smiles
C(c1ccc(cc1)OCCNc1cc(cc(c1)Cl)Cl)(C)(C)C
Calculated Properties
JChem
Acid pKa
19.748362
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.8413186
LogD (pH = 7.4)
5.843195
Log P
5.8432193
Molar Refractivity
95.0795
Polarizability
36.438396
Polar Surface Area
21.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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