Geometry & MOs

Info

ID:	37650
PubChem CID:	8022828
Reduced:	SN2O3C14H15 (1)
Stoich.:	AB2C3D14E15 (1)
Weight, g/mol:	378.085186
ΔH_f, kcal/mol:	-39.65
Dipole, Da:	2.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.782466
Charge, e:	-2

Chem-info

IUPAC name:

4-[2-[2-(3-carboxylatoprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoate

Drug info:

PubChemData

Smile

CC(C)N1[C@H](C(=O)N(C1=S)C2=CC=CC=C2)CC(=O)[O-]

DOS

IR

Vibrations