Molecule

ID:47010

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁Cl₂NO
Molecular Mass
290.22864
Exact Mass
289.10001966
Charge
0
InChI
InChI=1S/C14H20ClNO.ClH/c1-14(2,3)12-8-10(15)4-5-13(12)17-11-6-7-16-9-11;/h4-5,8,11,16H,6-7,9H2,1-3H3;1H
InChIKey
IBIMNYWKMRWTJI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(C)(C)C)OC1CNCC1.Cl
Isomeric Smiles
c1(c(OC2CCNC2)ccc(c1)Cl)C(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.31806096
LogD (pH = 7.4)
0.8046558
Log P
3.5484738
Molar Refractivity
71.2829
Polarizability
28.31054
Polar Surface Area
21.26
Rotatable Bonds
3
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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