Molecule

ID:46237

General Information
Structure
Molecular Formula
C₁₇H₂₇Cl₂NO
Molecular Mass
332.30838
Exact Mass
331.14696985
Charge
0
InChI
InChI=1S/C17H26ClNO.ClH/c1-17(2,3)15-12-13(18)7-8-16(15)20-11-9-14-6-4-5-10-19-14;/h7-8,12,14,19H,4-6,9-11H2,1-3H3;1H
InChIKey
AQMLIMSOYXXUCU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(C)(C)C)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(C(C)(C)C)c(ccc(c1)Cl)OCCC1NCCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3448303
LogD (pH = 7.4)
1.9377329
Log P
4.570365
Molar Refractivity
85.3939
Polarizability
33.839798
Polar Surface Area
21.26
Rotatable Bonds
5
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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