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189057-00-9 | 1H-Benzimidazole, 2-[[[2-nitro-1-(4-nitrophenyl)propyl]thio]methyl]-
CAS No: 189057-00-9 Catalog No: AG002HST MDL No:
Product Description
Catalog Number:
AG002HST
Chemical Name:
1H-Benzimidazole, 2-[[[2-nitro-1-(4-nitrophenyl)propyl]thio]methyl]-
CAS Number:
189057-00-9
Molecular Formula:
C17H16N4O4S
Molecular Weight:
372.3983
IUPAC Name:
2-[[2-nitro-1-(4-nitrophenyl)propyl]sulfanylmethyl]-1H-benzimidazole
InChI:
InChI=1S/C17H16N4O4S/c1-11(20(22)23)17(12-6-8-13(9-7-12)21(24)25)26-10-16-18-14-4-2-3-5-15(14)19-16/h2-9,11,17H,10H2,1H3,(H,18,19)
InChI Key:
QDDPFRNGTJJXJT-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C(C(c1ccc(cc1)[N+](=O)[O-])SCc1nc2c([nH]1)cccc2)C
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.089g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
372.399g/mol
Monoisotopic Mass:
372.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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