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4-Desmethoxy Omeprazole

CAT: 0024-sc-210026Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-210026Size:1 mg
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CAS Number
110374-16-8

Chemical Information

H-180/29
CAS Number110374-16-8
PubChem CID46781146
IUPAC Name2-[(3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methoxy-1H-benzimidazole
Molecular FormulaC16H17N3O2S
Molecular Weight315.4
XLogP2.3
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity409
SMILES
CC1=CC(=C(N=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)C
InChI
InChI=1S/C16H17N3O2S/c1-10-6-11(2)15(17-8-10)9-22(20)16-18-13-5-4-12(21-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKey
ZMXZYNHJPJEPAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of H-180/29
CAS: 110374-16-8
CID: 46781146
Formula: C16H17N3O2S
MW: 315.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass315.10414797
Monoisotopic Mass315.10414797
Topological Polar Surface Area87.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity409
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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