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87697-04-9 | 2H-1,6-Benzothiazocine, 8-chloro-5-(4-fluorophenyl)-3,4,5,6-tetrahydro-
CAS No: 87697-04-9 Catalog No: AG004JP6 MDL No:
Product Description
Catalog Number:
AG004JP6
Chemical Name:
2H-1,6-Benzothiazocine, 8-chloro-5-(4-fluorophenyl)-3,4,5,6-tetrahydro-
CAS Number:
87697-04-9
Molecular Formula:
C16H15ClFNS
Molecular Weight:
307.8134
IUPAC Name:
8-chloro-5-(4-fluorophenyl)-3,4,5,6-tetrahydro-2H-1,6-benzothiazocine
InChI:
InChI=1S/C16H15ClFNS/c17-12-5-8-16-15(10-12)19-14(2-1-9-20-16)11-3-6-13(18)7-4-11/h3-8,10,14,19H,1-2,9H2
InChI Key:
AIHYBHGZYQDUBP-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)C1CCCSc2c(N1)cc(Cl)cc2
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.06g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.811g/mol
Monoisotopic Mass:
307.06g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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