Molecule

ID:6137

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₆O₃S
Molecular Mass
356.35918
Exact Mass
356.06915927
Charge
0
InChI
InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
InChIKey
HGAKLLFPOGATII-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nn(c2c1ccc1c2cn[nH]1)c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1cc(ccc1S(=O)(=O)N)n1c2c(c(n1)C(=O)N)ccc1c2cn[nH]1
Calculated Properties
JChem
Acid pKa
10.667062
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.24351205
LogD (pH = 7.4)
0.24331746
Log P
0.24352546
Molar Refractivity
91.6268
Polarizability
37.344112
Polar Surface Area
149.75
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-3.14
Solubility (Water)
2.61e-01 g/l
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
References
Bioactivity
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