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89650-13-5 | 1-Benzothiepin-4-propanoic acid, 2,3,4,5-tetrahydro-4-methyl-5-oxo-
CAS No: 89650-13-5 Catalog No: AG004474 MDL No:
Product Description
Catalog Number:
AG004474
Chemical Name:
1-Benzothiepin-4-propanoic acid, 2,3,4,5-tetrahydro-4-methyl-5-oxo-
CAS Number:
89650-13-5
Molecular Formula:
C14H16O3S
Molecular Weight:
264.3400
IUPAC Name:
3-(4-methyl-5-oxo-2,3-dihydro-1-benzothiepin-4-yl)propanoic acid
InChI:
InChI=1S/C14H16O3S/c1-14(7-6-12(15)16)8-9-18-11-5-3-2-4-10(11)13(14)17/h2-5H,6-9H2,1H3,(H,15,16)
InChI Key:
CVTXJZDWGNNDLU-UHFFFAOYSA-N
SMILES:
OC(=O)CCC1(C)CCSc2c(C1=O)cccc2
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.082g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
264.339g/mol
Monoisotopic Mass:
264.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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