Geometry & MOs

Info

ID:	218582
PubChem CID:	85089644
Reduced:	NSO4C28H35 (1)
Stoich.:	ABC4D28E35 (1)
Weight, g/mol:	481.048834
ΔH_f, kcal/mol:	-129.23
Dipole, Da:	1.8
IP(EA), eV:	-9.33(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(2-carboxyethenyl)-3-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]anilino]-3-oxopropanoic acid

Drug info:

PubChemData

Smile

CC=CC(=O)OC1CC2CCC1(C2(C)C)CS(=O)(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations