Geometry & MOs

Info

ID:	337954
PubChem CID:	127258577
Reduced:	NO3C18H19 (1)
Stoich.:	AB3C18D19 (1)
Weight, g/mol:	328.105922
ΔH_f, kcal/mol:	-72.32
Dipole, Da:	2.24
IP(EA), eV:	-8.47(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)-phenylmethyl]amino]butanoic acid

Drug info:

PubChemData

Smile

CC1=C/C(=C(/C2=CC=CC=C2)\NCCCC(=O)O)/C(=O)C=C1

DOS

IR

Vibrations