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128404-76-2 | 1H-Inden-1-one, 3-hydroxy-2-[(phenylimino)-2-thienylmethyl]-, (Z)- (9CI)
CAS No: 128404-76-2 Catalog No: AG000Y1W MDL No:
Product Description
Catalog Number:
AG000Y1W
Chemical Name:
1H-Inden-1-one, 3-hydroxy-2-[(phenylimino)-2-thienylmethyl]-, (Z)- (9CI)
CAS Number:
128404-76-2
Molecular Formula:
C20H13NO2S
Molecular Weight:
331.3877
IUPAC Name:
3-hydroxy-2-(N-phenyl-C-thiophen-2-ylcarbonimidoyl)inden-1-one
InChI:
InChI=1S/C20H13NO2S/c22-19-14-9-4-5-10-15(14)20(23)17(19)18(16-11-6-12-24-16)21-13-7-2-1-3-8-13/h1-12,22H
InChI Key:
KKDKUXMAFDGXKR-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2C(=C1/C(=N/c1ccccc1)/c1cccs1)O
Properties
Complexity:
562
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.067g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.389g/mol
Monoisotopic Mass:
331.067g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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