Molecule

ID:46155

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅BrClNO
Molecular Mass
362.7328
Exact Mass
361.08080411
Charge
0
InChI
InChI=1S/C16H24BrNO.ClH/c1-12(2)14-3-4-16(15(17)11-14)19-10-7-13-5-8-18-9-6-13;/h3-4,11-13,18H,5-10H2,1-2H3;1H
InChIKey
JRZJYOVARCMULU-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCC1CCNCC1)C(C)C.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1CCNCC1)C(C)C)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0687245
LogD (pH = 7.4)
1.5251144
Log P
4.30031
Molar Refractivity
83.9872
Polarizability
32.829273
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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