Molecule

ID:2108

General Information
Structure
Molecular Formula
C₁₆H₂₅N₃O₇S₂
Molecular Mass
435.5156
Exact Mass
435.11339216
Charge
0
InChI
InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKey
ULDXUWXTVRRUND-SWLSCSKDSA-N
Canonic Smiles
CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C
Isomeric Smiles
CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C
Calculated Properties
JChem
Acid pKa
8.705179
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.46249378
LogD (pH = 7.4)
-0.4830936
Log P
-0.4622248
Molar Refractivity
101.324
Polarizability
41.314747
Polar Surface Area
142.11
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.2
LOG S
-2.98
Solubility (Water)
4.59e-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
Molecule Details
References
Bioactivity
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