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85099-00-9 | 2H-5,1-Benzothiazocine-1(6H)-carboxylicacid, 3,4-dihydro-2-oxo-6-phenyl-
CAS No: 85099-00-9 Catalog No: AG004XKC MDL No:
Product Description
Catalog Number:
AG004XKC
Chemical Name:
2H-5,1-Benzothiazocine-1(6H)-carboxylicacid, 3,4-dihydro-2-oxo-6-phenyl-
CAS Number:
85099-00-9
Molecular Formula:
C17H15NO3S
Molecular Weight:
313.3709
IUPAC Name:
2-oxo-6-phenyl-4,6-dihydro-3H-5,1-benzothiazocine-1-carboxylic acid
InChI:
InChI=1S/C17H15NO3S/c19-15-10-11-22-16(12-6-2-1-3-7-12)13-8-4-5-9-14(13)18(15)17(20)21/h1-9,16H,10-11H2,(H,20,21)
InChI Key:
ATWDUDUJCAOQAR-UHFFFAOYSA-N
SMILES:
OC(=O)N1C(=O)CCSC(c2c1cccc2)c1ccccc1
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.077g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.371g/mol
Monoisotopic Mass:
313.077g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
82.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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