Molecule

ID:6262

General Information
Structure
Molecular Formula
C₁₅H₁₄N₄O₃S
Molecular Mass
330.36166
Exact Mass
330.07866133
Charge
0
InChI
InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)
InChIKey
PPDLAUCFAOODER-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)S(=O)(=O)N
Isomeric Smiles
c1ccccc1c1c2cc(S(=O)(=O)N)ccc2[nH]c1C(=O)NN
Calculated Properties
JChem
Acid pKa
10.088884
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.79840505
LogD (pH = 7.4)
0.7986304
Log P
0.79942966
Molar Refractivity
87.8786
Polarizability
36.021534
Polar Surface Area
131.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.48
LOG S
-3.83
Solubility (Water)
4.87e-02 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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