Molecule

ID:112198

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₂O₁₄S₂
Molecular Mass
602.54508
Exact Mass
602.05124539
Charge
0
InChI
InChI=1S/C22H22N2O14S2/c25-19(26)9-23(10-20(27)28)15-5-3-13(17(7-15)39(33,34)35)1-2-14-4-6-16(8-18(14)40(36,37)38)24(11-21(29)30)12-22(31)32/h1-8H,9-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
ZMZINVWFOGDBHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N(CC(=O)O)CC(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)CN(CC(=O)O)c1ccc(/C=C/c2ccc(cc2S(=O)(=O)O)N(CC(=O)O)CC(=O)O)c(c1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.536613
H Acceptors
16
H Donor
6
LogD (pH = 5.5)
-12.326604
LogD (pH = 7.4)
-17.540825
Log P
0.80292124
Molar Refractivity
135.9534
Polarizability
52.329926
Polar Surface Area
264.42
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation