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5381-25-9 | 1-Benzothiophene-3-carboxylic acid
CAS No: 5381-25-9 Catalog No: AG003DZ1 MDL No:MFCD01846406
Product Description
Catalog Number:
AG003DZ1
Chemical Name:
1-Benzothiophene-3-carboxylic acid
CAS Number:
5381-25-9
Molecular Formula:
C9H6O2S
Molecular Weight:
178.2077
MDL Number:
MFCD01846406
IUPAC Name:
1-benzothiophene-3-carboxylic acid
InChI:
InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
InChI Key:
DRBLTQNCQJXSNU-UHFFFAOYSA-N
SMILES:
OC(=O)c1csc2c1cccc2
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.009g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.205g/mol
Monoisotopic Mass:
178.009g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
65.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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