Geometry & MOs

Info

ID:	449156
PubChem CID:	135296451
Reduced:	N2O3C7H9 (1)
Stoich.:	A2B3C7D9 (1)
Weight, g/mol:	404.257612
ΔH_f, kcal/mol:	-25.68
Dipole, Da:	3.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.917918
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[4-[[1-[(E)-2-methylbut-2-enyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol

Drug info:

PubChemData

Smile

CCC(=O)C1(CO1)/C(=C/[N+]#N)/O

DOS

IR

Vibrations