Molecule

ID:6393

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₄O₅S
Molecular Mass
346.318
Exact Mass
346.03719044
Charge
0
InChI
InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)
InChIKey
USLOIFPDNUDIEG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1S(=O)(=O)n1ccc2c1cc(cn2)C(=O)N
Isomeric Smiles
O=C(N)c1cc2c(nc1)ccn2S(=O)(=O)c1c([N+](=O)[O-])cccc1
Calculated Properties
JChem
Acid pKa
13.78149
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.9591959
LogD (pH = 7.4)
0.96017194
Log P
0.9601842
Molar Refractivity
84.039
Polarizability
33.15582
Polar Surface Area
140.87
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.88
LOG S
-3.53
Solubility (Water)
1.03e-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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