Geometry & MOs

Info

ID:	148404
PubChem CID:	53788066
Reduced:	ClO3N4C33H39 (1)
Stoich.:	AB3C4D33E39 (1)
Weight, g/mol:	311.079373
ΔH_f, kcal/mol:	-109.79
Dipole, Da:	4.91
IP(EA), eV:	-9.04(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2-carboxyanilino)-3-oxoprop-1-enyl]benzoic acid

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)N(C2CC(C3=C(C=C(C=C3)Cl)N(C2=O)CC(=O)NC(C)(C)CC)C4=CC=C(C=C4)C)C(=O)N

DOS

IR

Vibrations