Geometry & MOs

Info

ID:	124109
PubChem CID:	50872804
Reduced:	BrSN3O3H16C23 (1)
Stoich.:	ABC3D3E16F23 (1)
Weight, g/mol:	460.05349
ΔH_f, kcal/mol:	33.38
Dipole, Da:	2.56
IP(EA), eV:	-8.89(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)/C=C\2/C(=O)N3C4=CC=CC=C4N=C3S2)Br)OCC5=CC=CC=N5

DOS

IR

Vibrations