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Home > Nitro Compounds > 823801-94-1
823801-94-1 | Benzothiazole, 3-acetyl-2,3-dihydro-2-[(4-nitrophenyl)methyl]-
CAS No: 823801-94-1 Catalog No: AG005CWY MDL No:
Product Description
Catalog Number:
AG005CWY
Chemical Name:
Benzothiazole, 3-acetyl-2,3-dihydro-2-[(4-nitrophenyl)methyl]-
CAS Number:
823801-94-1
Molecular Formula:
C16H14N2O3S
Molecular Weight:
314.3590
IUPAC Name:
1-[2-[(4-nitrophenyl)methyl]-2H-1,3-benzothiazol-3-yl]ethanone
InChI:
InChI=1S/C16H14N2O3S/c1-11(19)17-14-4-2-3-5-15(14)22-16(17)10-12-6-8-13(9-7-12)18(20)21/h2-9,16H,10H2,1H3
InChI Key:
GPAZPXJHYCRKAF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CC1Sc2c(N1C(=O)C)cccc2
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.073g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.359g/mol
Monoisotopic Mass:
314.073g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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