Molecule

ID:5797

General Information
Structure
Molecular Formula
C₁₈H₂₀N₂O₇S
Molecular Mass
408.4256
Exact Mass
408.09912199
Charge
0
InChI
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
InChIKey
AYFCYVLVRYQGME-QGZVFWFLSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N1CCc2c([C@@H]1C(=O)NO)cc(c(c2)O)OC
Isomeric Smiles
c1c(O)c(OC)cc2[C@H](C(=O)NO)N(CCc12)S(=O)(=O)c1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
8.641232
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
1.0515857
LogD (pH = 7.4)
1.0277076
Log P
1.0518978
Molar Refractivity
100.2555
Polarizability
39.427025
Polar Surface Area
125.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-2.83
Solubility (Water)
6.02e-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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