Molecule

ID:85931

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O₃S
Molecular Mass
304.32438
Exact Mass
304.06301126
Charge
0
InChI
InChI=1S/C13H12N4O3S/c1-8-12(9(2)19-15-8)13-14-10(16-20-13)7-21-11-5-3-4-6-17(11)18/h3-6H,7H2,1-2H3
InChIKey
HUQCMNBEGSOEJQ-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1c1onc(n1)CSc1cccc[n+]1[O-])C
Isomeric Smiles
n1c(c2c(onc2C)C)onc1CSc1cccc[n+]1[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1171718
LogD (pH = 7.4)
1.1171821
Log P
1.1171824
Molar Refractivity
90.7431
Polarizability
29.391968
Polar Surface Area
90.41
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
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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