Geometry & MOs

Info

ID:	180529
PubChem CID:	76649073
Reduced:	NSO3C13H17 (1)
Stoich.:	ABC3D13E17 (1)
Weight, g/mol:	286.131742
ΔH_f, kcal/mol:	-105.27
Dipole, Da:	4.02
IP(EA), eV:	-9.28(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-cyanophenyl)-3-(pent-4-enoylamino)butanoic acid

Drug info:

PubChemData

Smile

C=CCCC(=O)NC(CC1=CSC=C1)CC(=O)O

DOS

IR

Vibrations