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116103-90-3 | 3-Benzothiepin-2,4-dicarboxylic acid
CAS No: 116103-90-3 Catalog No: AG000BNP MDL No:
Product Description
Catalog Number:
AG000BNP
Chemical Name:
3-Benzothiepin-2,4-dicarboxylic acid
CAS Number:
116103-90-3
Molecular Formula:
C12H8O4S
Molecular Weight:
248.2545
IUPAC Name:
3-benzothiepine-2,4-dicarboxylic acid
InChI:
InChI=1S/C12H8O4S/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(17-9)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChI Key:
HCBMQWIZBWSMSF-UHFFFAOYSA-N
SMILES:
OC(=O)C1=Cc2ccccc2C=C(S1)C(=O)O
Properties
Complexity:
373
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.014g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
248.252g/mol
Monoisotopic Mass:
248.014g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
99.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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