Molecule

ID:78711

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClN₃O₅S
Molecular Mass
395.81746
Exact Mass
395.03426924
Charge
0
InChI
InChI=1S/C16H14ClN3O5S/c1-10-8-16(21)18-13-4-2-3-5-14(13)19(10)26(24,25)11-6-7-12(17)15(9-11)20(22)23/h2-7,9-10H,8H2,1H3,(H,18,21)
InChIKey
CLKZLLNJWMMNOU-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)N(c2c(N1)cccc2)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
S(=O)(=O)(N1c2ccccc2NC(=O)CC1C)c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
13.147412
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4712431
LogD (pH = 7.4)
3.4712424
Log P
3.4712431
Molar Refractivity
97.3385
Polarizability
36.950775
Polar Surface Area
112.3
Rotatable Bonds
2
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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