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113709-92-5 | 2-Butenoic acid, 3-hydroxy-4-[(4-methylphenyl)amino]-4-oxo-, (Z)- (9CI)
CAS No: 113709-92-5 Catalog No: AG0009EZ MDL No:
Product Description
Catalog Number:
AG0009EZ
Chemical Name:
2-Butenoic acid, 3-hydroxy-4-[(4-methylphenyl)amino]-4-oxo-, (Z)- (9CI)
CAS Number:
113709-92-5
Molecular Formula:
C11H11NO4
Molecular Weight:
221.2093
IUPAC Name:
3-hydroxy-4-(4-methylanilino)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C11H11NO4/c1-7-2-4-8(5-3-7)12-11(16)9(13)6-10(14)15/h2-6,13H,1H3,(H,12,16)(H,14,15)
InChI Key:
VASTUINBXUUHMU-UHFFFAOYSA-N
SMILES:
O=C(/C(=C/C(=O)O)/O)Nc1ccc(cc1)C
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.069g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
221.212g/mol
Monoisotopic Mass:
221.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.6
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