Molecule

ID:46868

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀BrCl₂NO
Molecular Mass
369.1247
Exact Mass
367.01053163
Charge
0
InChI
InChI=1S/C14H19BrClNO.ClH/c1-9-6-12(13(15)10(2)14(9)16)18-8-11-4-3-5-17-7-11;/h6,11,17H,3-5,7-8H2,1-2H3;1H
InChIKey
HCJYGXWWJRMOPX-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCC2CCCNC2)c(c(c1Cl)C)Br.Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OCC1CNCCC1)Br)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1392431
LogD (pH = 7.4)
1.7968305
Log P
4.36113
Molar Refractivity
79.9068
Polarizability
31.018648
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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