Molecule

ID:83106

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉BrN₂O₂S
Molecular Mass
431.34606
Exact Mass
430.03506086
Charge
0
InChI
InChI=1S/C20H19N2O2S.BrH/c1-24-17-9-7-15(8-10-17)18(23)13-21-11-12-22-14-19(25-20(21)22)16-5-3-2-4-6-16;/h2-10,14H,11-13H2,1H3;1H/q+1;/p-1
InChIKey
KUGKKVSKZCCLAS-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1)C(=O)CN1CC[n+]2c1sc(c2)c1ccccc1.[Br-]
Isomeric Smiles
[n+]12c(sc(c1)c1ccccc1)N(CC(=O)c1ccc(cc1)OC)CC2.[Br-]
Calculated Properties
JChem
Acid pKa
15.872531
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.060941804
LogD (pH = 7.4)
-0.060941808
Log P
-0.060941804
Molar Refractivity
110.3201
Polarizability
39.171608
Polar Surface Area
33.42
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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