Molecule

ID:6245

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₇S
Molecular Mass
344.34034
Exact Mass
344.06782186
Charge
0
InChI
InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKey
JPQYVEFTAZEPOD-BXKDBHETSA-N
Canonic Smiles
CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C=O
Isomeric Smiles
C(=O)[C@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])CC
Calculated Properties
JChem
Acid pKa
3.1245697
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.3936622
LogD (pH = 7.4)
-2.5060952
Log P
0.9541848
Molar Refractivity
80.3123
Polarizability
31.19106
Polar Surface Area
146.36
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.59
LOG S
-3.44
Solubility (Water)
1.25e-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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