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87838-85-5 | Propanamide, 3-amino-N-[2-(3,4-dioxo-1,5-cyclohexadien-1-yl)ethyl]-
CAS No: 87838-85-5 Catalog No: AG004JKK MDL No:
Product Description
Catalog Number:
AG004JKK
Chemical Name:
Propanamide, 3-amino-N-[2-(3,4-dioxo-1,5-cyclohexadien-1-yl)ethyl]-
CAS Number:
87838-85-5
Molecular Formula:
C11H14N2O3
Molecular Weight:
222.2405
IUPAC Name:
3-amino-N-[2-(3,4-dioxocyclohexa-1,5-dien-1-yl)ethyl]propanamide
InChI:
InChI=1S/C11H14N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7H,3-6,12H2,(H,13,16)
InChI Key:
JHIWMWSXOPCOKH-UHFFFAOYSA-N
SMILES:
NCCC(=O)NCCC1=CC(=O)C(=O)C=C1
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.1g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.244g/mol
Monoisotopic Mass:
222.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
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