Molecule

ID:5368

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄NO₆PS
Molecular Mass
331.281421
Exact Mass
331.0279448
Charge
0
InChI
InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)
InChIKey
FCROUVVWZFPGFM-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(OCCNS(=O)(=O)c1ccc2c(c1)cccc2)O
Isomeric Smiles
c1cc(cc2c1cccc2)S(=O)(=O)NCCOP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.5009781
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.4264203
LogD (pH = 7.4)
-2.3137863
Log P
0.9787614
Molar Refractivity
76.728
Polarizability
31.736668
Polar Surface Area
112.93
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.46
LOG S
-2.39
Solubility (Water)
1.35e+00 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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