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Home > Nitro Compounds > 646996-01-2
646996-01-2 | 2,1-Benzisothiazole, 3-[(1E)-3,3-diphenyl-1-triazenyl]-5-nitro-
CAS No: 646996-01-2 Catalog No: AG00H8TC MDL No:
Product Description
Catalog Number:
AG00H8TC
Chemical Name:
2,1-Benzisothiazole, 3-[(1E)-3,3-diphenyl-1-triazenyl]-5-nitro-
CAS Number:
646996-01-2
Molecular Formula:
C19H13N5O2S
Molecular Weight:
375.4038
IUPAC Name:
N-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]-N-phenylaniline
InChI:
InChI=1S/C19H13N5O2S/c25-24(26)16-11-12-18-17(13-16)19(27-21-18)20-22-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13H
InChI Key:
WPSQHCBQHAKVHJ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c(c1)c(/N=N/N(c1ccccc1)c1ccccc1)sn2
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.079g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
375.406g/mol
Monoisotopic Mass:
375.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.3
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