Molecule

ID:83105

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇BrN₂OS
Molecular Mass
401.32008
Exact Mass
400.02449617
Charge
0
InChI
InChI=1S/C19H17N2OS.BrH/c22-17(15-7-3-1-4-8-15)13-20-11-12-21-14-18(23-19(20)21)16-9-5-2-6-10-16;/h1-10,14H,11-13H2;1H/q+1;/p-1
InChIKey
PNMAAGUWLTULNC-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccccc1)CN1CC[n+]2c1sc(c2)c1ccccc1.[Br-]
Isomeric Smiles
[n+]12c(sc(c1)c1ccccc1)N(CC(=O)c1ccccc1)CC2.[Br-]
Calculated Properties
JChem
Acid pKa
15.755855
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.09672946
LogD (pH = 7.4)
0.09672946
Log P
0.09672946
Molar Refractivity
103.8569
Polarizability
36.6702
Polar Surface Area
24.19
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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