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863029-89-4 | 4-Desmethoxy-4-chloro Omeprazole
CAS No: 863029-89-4 Catalog No: AG004MRO MDL No:
Product Description
Catalog Number:
AG004MRO
Chemical Name:
4-Desmethoxy-4-chloro Omeprazole
CAS Number:
863029-89-4
Molecular Formula:
C16H16ClN3O2S
Molecular Weight:
349.8351
IUPAC Name:
2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-methoxy-1H-benzimidazole
InChI:
InChI=1S/C16H16ClN3O2S/c1-9-7-18-14(10(2)15(9)17)8-23(21)16-19-12-5-4-11(22-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)
InChI Key:
LZEPUBIBIWJUSW-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)[nH]c(n2)[S@@](=O)Cc1ncc(c(c1C)Cl)C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.065g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.833g/mol
Monoisotopic Mass:
349.065g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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