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103503-06-6 | 4H-1,4-Benzothiazine-4-propanenitrile, 2,3-dihydro-3-oxo-
CAS No: 103503-06-6 Catalog No: AG0085NI MDL No:
Product Description
Catalog Number:
AG0085NI
Chemical Name:
4H-1,4-Benzothiazine-4-propanenitrile, 2,3-dihydro-3-oxo-
CAS Number:
103503-06-6
Molecular Formula:
C11H10N2OS
Molecular Weight:
218.2749
IUPAC Name:
3-(3-oxo-1,4-benzothiazin-4-yl)propanenitrile
InChI:
InChI=1S/C11H10N2OS/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2
InChI Key:
DEAUGPGGAQAXEN-UHFFFAOYSA-N
SMILES:
N#CCCN1C(=O)CSc2c1cccc2
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.274g/mol
Monoisotopic Mass:
218.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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