Geometry & MOs

Info

ID:	153267
PubChem CID:	56312436
Reduced:	N2O2C11H13 (2)
Stoich.:	A2B2C11D13 (2)
Weight, g/mol:	443.159138
ΔH_f, kcal/mol:	-53.47
Dipole, Da:	5.15
IP(EA), eV:	-9.45(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-fluorophenyl)-5-[[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CN2CCN(CC2)C(=O)CC3=CC=CC=C3C)[N+](=O)[O-]

DOS

IR

Vibrations