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126057-96-3 | 2,4-Pentadienoic acid, 2-cyano-5-(4-methoxyphenyl)-
CAS No: 126057-96-3 Catalog No: AG000QV0 MDL No:
Product Description
Catalog Number:
AG000QV0
Chemical Name:
2,4-Pentadienoic acid, 2-cyano-5-(4-methoxyphenyl)-
CAS Number:
126057-96-3
Molecular Formula:
C13H11NO3
Molecular Weight:
229.2313
IUPAC Name:
2-cyano-5-(4-methoxyphenyl)penta-2,4-dienoic acid
InChI:
InChI=1S/C13H11NO3/c1-17-12-7-5-10(6-8-12)3-2-4-11(9-14)13(15)16/h2-8H,1H3,(H,15,16)
InChI Key:
HDFPDZFMAWHNDE-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C=CC=C(C(=O)O)C#N
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.074g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.235g/mol
Monoisotopic Mass:
229.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.4
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