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116447-43-9 | 2-Pentenedioic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (Z)- (9CI)
CAS No: 116447-43-9 Catalog No: AG000CIL MDL No:
Product Description
Catalog Number:
AG000CIL
Chemical Name:
2-Pentenedioic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (Z)- (9CI)
CAS Number:
116447-43-9
Molecular Formula:
C13H13NO6
Molecular Weight:
279.2454
IUPAC Name:
2-(phenylmethoxycarbonylamino)pent-2-enedioic acid
InChI:
InChI=1S/C13H13NO6/c15-11(16)7-6-10(12(17)18)14-13(19)20-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,19)(H,15,16)(H,17,18)
InChI Key:
ZDEKDZYJZIJMMR-UHFFFAOYSA-N
SMILES:
O=C(N/C(=C\CC(=O)O)/C(=O)O)OCc1ccccc1
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
279.248g/mol
Monoisotopic Mass:
279.074g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1
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