Geometry & MOs

Info

ID:	337955
PubChem CID:	127258578
Reduced:	N2O5H16C17 (1)
Stoich.:	A2B5C16D17 (1)
Weight, g/mol:	361.03136
ΔH_f, kcal/mol:	-72.23
Dipole, Da:	11.39
IP(EA), eV:	-9.18(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C(=C\2/C=C(C=CC2=O)[N+](=O)[O-])/NCCCC(=O)O

DOS

IR

Vibrations