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845879-34-7 | 2-(2-Methyl-5-nitrobenzylthio)-1H-benzo[d]imidazole
CAS No: 845879-34-7 Catalog No: AG01EXRE MDL No:
Product Description
Catalog Number:
AG01EXRE
Chemical Name:
2-(2-Methyl-5-nitrobenzylthio)-1H-benzo[d]imidazole
CAS Number:
845879-34-7
Molecular Formula:
C15H13N3O2S
Molecular Weight:
299.3476
IUPAC Name:
2-[(2-methyl-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
InChI:
InChI=1S/C15H13N3O2S/c1-10-6-7-12(18(19)20)8-11(10)9-21-15-16-13-4-2-3-5-14(13)17-15/h2-8H,9H2,1H3,(H,16,17)
InChI Key:
CPPSBSILVSZRFJ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1CSc1nc2c([nH]1)cccc2)[N+](=O)[O-]
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.073g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.348g/mol
Monoisotopic Mass:
299.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
99.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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