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89812-76-0 | 4H-3,1-Benzothiazin-4-one, 2-(1H-pyrrol-2-yl)-
CAS No: 89812-76-0 Catalog No: AG003XWB MDL No:
Product Description
Catalog Number:
AG003XWB
Chemical Name:
4H-3,1-Benzothiazin-4-one, 2-(1H-pyrrol-2-yl)-
CAS Number:
89812-76-0
Molecular Formula:
C12H8N2OS
Molecular Weight:
228.2697
IUPAC Name:
2-(1H-pyrrol-2-yl)-3,1-benzothiazin-4-one
InChI:
InChI=1S/C12H8N2OS/c15-12-8-4-1-2-5-9(8)14-11(16-12)10-6-3-7-13-10/h1-7,13H
InChI Key:
LUBIEURSTVRRST-UHFFFAOYSA-N
SMILES:
O=c1sc(nc2c1cccc2)c1ccc[nH]1
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.036g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.269g/mol
Monoisotopic Mass:
228.036g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
70.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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