Molecule

ID:46440

General Information
Structure
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c1-11-4-5-14(13(15)9-11)17-8-6-12-3-2-7-16-10-12;/h4-5,9,12,16H,2-3,6-8,10H2,1H3;1H
InChIKey
MILPZGCGSFLHEG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)OCCC1CCCNC1.Cl
Isomeric Smiles
c1(c(ccc(c1)C)OCCC1CNCCC1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.41235402
LogD (pH = 7.4)
0.7884041
Log P
3.646676
Molar Refractivity
74.7606
Polarizability
29.166534
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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