Geometry & MOs

Info

ID:	180189
PubChem CID:	76593275
Reduced:	ON2C25H26 (1)
Stoich.:	AB2C25D26 (1)
Weight, g/mol:	514.9973
ΔH_f, kcal/mol:	82.84
Dipole, Da:	9.51
IP(EA), eV:	-9.38(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2-isocyanobutanoyl)thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC=C1C2CC3=NC(=O)C=CC3C1(CC(=C2)C)N=CC=C(C)C4=CC=CC=C4

DOS

IR

Vibrations