Geometry & MOs

Info

ID:	260693
PubChem CID:	103200200
Reduced:	NSO3H7C8 (1)
Stoich.:	ABC3D7E8 (1)
Weight, g/mol:	311.99972
ΔH_f, kcal/mol:	-69.49
Dipole, Da:	6.09
IP(EA), eV:	-9.93(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-(5-bromo-2-propoxyphenyl)-2-oxobut-3-enoic acid

Drug info:

PubChemData

Smile

CC1=NC=C(S1)/C=C/C(=O)C(=O)O

DOS

IR

Vibrations