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127587-25-1 | 1,2-Benzisothiazol-3(2H)-one, 2-[3-(dimethylamino)propyl]-5-nitro-
CAS No: 127587-25-1 Catalog No: AG000X6M MDL No:
Product Description
Catalog Number:
AG000X6M
Chemical Name:
1,2-Benzisothiazol-3(2H)-one, 2-[3-(dimethylamino)propyl]-5-nitro-
CAS Number:
127587-25-1
Molecular Formula:
C12H15N3O3S
Molecular Weight:
281.3308
IUPAC Name:
2-[3-(dimethylamino)propyl]-5-nitro-1,2-benzothiazol-3-one
InChI:
InChI=1S/C12H15N3O3S/c1-13(2)6-3-7-14-12(16)10-8-9(15(17)18)4-5-11(10)19-14/h4-5,8H,3,6-7H2,1-2H3
InChI Key:
FLJWGEWXUZWCDI-UHFFFAOYSA-N
SMILES:
CN(CCCn1sc2c(c1=O)cc(cc2)[N+](=O)[O-])C
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.083g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.33g/mol
Monoisotopic Mass:
281.083g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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