Molecule

ID:46124

General Information
Structure
Molecular Formula
C₁₅H₂₂BrCl₂NO
Molecular Mass
383.15128
Exact Mass
381.02618169
Charge
0
InChI
InChI=1S/C15H21BrClNO.ClH/c1-10-8-13(14(16)11(2)15(10)17)19-7-5-12-4-3-6-18-9-12;/h8,12,18H,3-7,9H2,1-2H3;1H
InChIKey
IIILNHIFRGZNGV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCCC2CCCNC2)c(c(c1Cl)C)Br.Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OCCC1CNCCC1)Br)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5298201
LogD (pH = 7.4)
1.9058702
Log P
4.764142
Molar Refractivity
84.6066
Polarizability
32.843956
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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