Molecule

ID:1646

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₆S
Molecular Mass
345.37146
Exact Mass
345.09945634
Charge
0
InChI
InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
InChIKey
OJLWCTMBGWSVFC-JOYOIKCWSA-N
Canonic Smiles
CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)OC)C(=O)NO
Isomeric Smiles
CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(OC)cc1)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.711617
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.62493986
LogD (pH = 7.4)
-0.63414365
Log P
-0.61340994
Molar Refractivity
91.1453
Polarizability
32.656845
Polar Surface Area
117.2
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.31
LOG S
-2.17
Solubility (Water)
2.32e+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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