Molecule

ID:116185

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃O₂S₂
Molecular Mass
319.40192
Exact Mass
319.04491867
Charge
0
InChI
InChI=1S/C14H13N3O2S2/c1-21(18,19)11-4-5-12-13(7-11)20-14(17-12)16-9-10-3-2-6-15-8-10/h2-8H,9H2,1H3,(H,16,17)
InChIKey
XFEOBCKGXBOSFE-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1ccc2c(c1)sc(n2)NCc1cccnc1
Isomeric Smiles
S(=O)(=O)(c1cc2sc(nc2cc1)NCc1cnccc1)C
Calculated Properties
JChem
Acid pKa
14.301056
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5443994
LogD (pH = 7.4)
1.6165868
Log P
1.6176091
Molar Refractivity
83.2551
Polarizability
33.277966
Polar Surface Area
71.95
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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