Molecule

ID:86476

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₂ClN₃O₂S
Molecular Mass
381.83548
Exact Mass
381.03387532
Charge
0
InChI
InChI=1S/C19H12ClN3O2S/c20-16-7-6-13(11-18(16)23(24)25)17-12-26-19(21-17)14-4-3-5-15(10-14)22-8-1-2-9-22/h1-12H
InChIKey
YWSKQTPHKLCQDH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)c1csc(n1)c1cccc(c1)n1cccc1
Isomeric Smiles
n1c(c2cccc(c2)n2cccc2)scc1c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.6628504
LogD (pH = 7.4)
5.6628995
Log P
5.6629
Molar Refractivity
123.0141
Polarizability
41.062153
Polar Surface Area
63.64
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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