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7505-43-3 | 2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-3-[(4-nitrobenzyl)sulfanyl]propanoic acid
CAS No: 7505-43-3 Catalog No: AG005ENG MDL No:
Product Description
Catalog Number:
AG005ENG
Chemical Name:
2-(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)-3-[(4-nitrobenzyl)sulfanyl]propanoic acid
CAS Number:
7505-43-3
Molecular Formula:
C18H14N2O6S
Molecular Weight:
386.3786
IUPAC Name:
2-(1,3-dioxoisoindol-2-yl)-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
InChI:
InChI=1S/C18H14N2O6S/c21-16-13-3-1-2-4-14(13)17(22)19(16)15(18(23)24)10-27-9-11-5-7-12(8-6-11)20(25)26/h1-8,15H,9-10H2,(H,23,24)
InChI Key:
YLZUDHLVTGASQU-UHFFFAOYSA-N
SMILES:
OC(=O)C(N1C(=O)c2c(C1=O)cccc2)CSCc1ccc(cc1)[N+](=O)[O-]
NSC Number:
48612
Properties
Complexity:
590
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.057g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.378g/mol
Monoisotopic Mass:
386.057g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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