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89030-21-7 | Benzothiazole, 2-[(3-iodo-2-propynyl)oxy]-6-nitro-
CAS No: 89030-21-7 Catalog No: AG0042QF MDL No:
Product Description
Catalog Number:
AG0042QF
Chemical Name:
Benzothiazole, 2-[(3-iodo-2-propynyl)oxy]-6-nitro-
CAS Number:
89030-21-7
Molecular Formula:
C10H5IN2O3S
Molecular Weight:
360.1278
IUPAC Name:
2-(3-iodoprop-2-ynoxy)-6-nitro-1,3-benzothiazole
InChI:
InChI=1S/C10H5IN2O3S/c11-4-1-5-16-10-12-8-3-2-7(13(14)15)6-9(8)17-10/h2-3,6H,5H2
InChI Key:
PONWRUXZEWLMIP-UHFFFAOYSA-N
SMILES:
IC#CCOc1nc2c(s1)cc(cc2)[N+](=O)[O-]
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.907g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.125g/mol
Monoisotopic Mass:
359.907g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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