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86603-72-7 | Pentanoic acid, 2,3-dicyano-4-hydroxyphenyl ester
CAS No: 86603-72-7 Catalog No: AG004L2A MDL No:
Product Description
Catalog Number:
AG004L2A
Chemical Name:
Pentanoic acid, 2,3-dicyano-4-hydroxyphenyl ester
CAS Number:
86603-72-7
Molecular Formula:
C13H12N2O3
Molecular Weight:
244.2460
IUPAC Name:
(2,3-dicyano-4-hydroxyphenyl) pentanoate
InChI:
InChI=1S/C13H12N2O3/c1-2-3-4-13(17)18-12-6-5-11(16)9(7-14)10(12)8-15/h5-6,16H,2-4H2,1H3
InChI Key:
PTHRGNKLKBVZGA-UHFFFAOYSA-N
SMILES:
CCCCC(=O)Oc1ccc(c(c1C#N)C#N)O
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.085g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
244.25g/mol
Monoisotopic Mass:
244.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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