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88791-19-9 | Benzo[b]thiophene-2-carbonitrile, 2,3-dihydro-3-hydroxy-7-methoxy-
CAS No: 88791-19-9 Catalog No: AG004B15 MDL No:
Product Description
Catalog Number:
AG004B15
Chemical Name:
Benzo[b]thiophene-2-carbonitrile, 2,3-dihydro-3-hydroxy-7-methoxy-
CAS Number:
88791-19-9
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
IUPAC Name:
3-hydroxy-7-methoxy-2,3-dihydro-1-benzothiophene-2-carbonitrile
InChI:
InChI=1S/C10H9NO2S/c1-13-7-4-2-3-6-9(12)8(5-11)14-10(6)7/h2-4,8-9,12H,1H3
InChI Key:
PYOITAFYXABNLH-UHFFFAOYSA-N
SMILES:
N#CC1Sc2c(C1O)cccc2OC
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.035g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
207.247g/mol
Monoisotopic Mass:
207.035g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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