Geometry & MOs

Info

ID:	187404
PubChem CID:	77570784
Reduced:	N4O10C29H37 (1)
Stoich.:	A4B10C29D37 (1)
Weight, g/mol:	515.15837
ΔH_f, kcal/mol:	-257.99
Dipole, Da:	9.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.047025
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]-3-methoxypiperidin-4-yl]-5-fluorobenzimidazol-2-yl]propan-2-ol

Drug info:

PubChemData

Smile

COCCCN1CCOC2=C1C=C(C=C2)COC3CN(CC(C3C4=CC=C(C=C4)OC)CNC(=O)CO[N+](=O)[O-])C(=O)[O-]

DOS

IR

Vibrations