Molecule

ID:85349

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrClN₂S
Molecular Mass
359.71224
Exact Mass
357.9906092
Charge
0
InChI
InChI=1S/C14H15ClN2S.BrH/c1-2-17-13(10-3-5-11(15)6-4-10)9-18-14(17)16-12-7-8-12;/h3-6,9,12H,2,7-8H2,1H3;1H
InChIKey
KMWURTZPAIUDCV-UHFFFAOYSA-N
Canonic Smiles
CC[n+]1c(NC2CC2)scc1c1ccc(cc1)Cl.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)NC1CC1)CC.[Br-]
Calculated Properties
JChem
Acid pKa
17.01858
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.24952148
LogD (pH = 7.4)
-0.24952148
Log P
-0.24952148
Molar Refractivity
88.5474
Polarizability
30.704311
Polar Surface Area
15.91
Rotatable Bonds
4
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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