Molecule

ID:84075

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrClNO₂
Molecular Mass
362.68974
Exact Mass
361.0444186
Charge
0
InChI
InChI=1S/C15H21ClNO2.BrH/c1-12-17(9-3-2-4-10-17)11-15(18,19-12)13-5-7-14(16)8-6-13;/h5-8,12,18H,2-4,9-11H2,1H3;1H/q+1;/p-1
InChIKey
KYANGISMIIEWMF-UHFFFAOYSA-M
Canonic Smiles
CC1OC(C[N+]21CCCCC2)(O)c1ccc(cc1)Cl.[Br-]
Isomeric Smiles
[N+]12(CC(c3ccc(cc3)Cl)(OC1C)O)CCCCC2.[Br-]
Calculated Properties
JChem
Acid pKa
9.528994
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.80129606
LogD (pH = 7.4)
-0.74513644
Log P
-0.8020668
Molar Refractivity
87.3249
Polarizability
30.078382
Polar Surface Area
29.46
Rotatable Bonds
1
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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