Molecule

ID:6207

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₅S
Molecular Mass
259.27892
Exact Mass
259.05144352
Charge
0
InChI
InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKey
XTCIPBHRVYICGT-SSDOTTSWSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)C
Isomeric Smiles
O=S(=O)(N[C@H](C)C(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
2.6739492
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0562305
LogD (pH = 7.4)
-2.8110156
Log P
0.69202894
Molar Refractivity
60.1543
Polarizability
24.287512
Polar Surface Area
92.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.37
LOG S
-1.99
Solubility (Water)
2.67e+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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