Molecule

ID:79745

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇BrClNO
Molecular Mass
388.77008
Exact Mass
387.09645417
Charge
0
InChI
InChI=1S/C18H27BrNO.ClH/c1-4-12-20(13-5-2,14-6-3)15-11-18(21)16-7-9-17(19)10-8-16;/h7-11,15H,4-6,12-14H2,1-3H3;1H/q+1;/p-1
InChIKey
PEOZFCFDMFVKKT-UHFFFAOYSA-M
Canonic Smiles
CCC[N+](/C=C/C(=O)c1ccc(cc1)Br)(CCC)CCC.[Cl-]
Isomeric Smiles
[N+](/C=C/C(=O)c1ccc(cc1)Br)(CCC)(CCC)CCC.[Cl-]
Calculated Properties
JChem
Acid pKa
14.981496
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.1196283
LogD (pH = 7.4)
1.1196283
Log P
1.1196283
Molar Refractivity
106.1672
Polarizability
36.36684
Polar Surface Area
17.07
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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