Molecule

ID:85366

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈BrClN₂S
Molecular Mass
373.73882
Exact Mass
372.00625927
Charge
0
InChI
InChI=1S/C15H17ClN2S.BrH/c1-2-18-14(12-5-7-13(16)8-6-12)10-19-15(18)17-9-11-3-4-11;/h5-8,10-11H,2-4,9H2,1H3;1H
InChIKey
ABPFOQBNNQAQTR-UHFFFAOYSA-N
Canonic Smiles
CC[n+]1c(NCC2CC2)scc1c1ccc(cc1)Cl.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)NCC1CC1)CC.[Br-]
Calculated Properties
JChem
Acid pKa
17.5537
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.06549126
LogD (pH = 7.4)
0.06549126
Log P
0.06549126
Molar Refractivity
93.2782
Polarizability
32.547142
Polar Surface Area
15.91
Rotatable Bonds
5
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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