Molecule

ID:6043

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₇S
Molecular Mass
317.315
Exact Mass
317.05692283
Charge
0
InChI
InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
InChIKey
IXFOBQXJWRLXMD-ZIQFBCGOSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Sc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
c1cc(ccc1S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.46495
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-0.2605539
LogD (pH = 7.4)
-0.2605576
Log P
-0.26055387
Molar Refractivity
74.0447
Polarizability
28.949465
Polar Surface Area
135.97
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.3
LOG S
-1.39
Solubility (Water)
1.30e+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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