Geometry & MOs

Info

ID:	152742
PubChem CID:	56311801
Reduced:	FO3N4C21H25 (1)
Stoich.:	AB3C4D21E25 (1)
Weight, g/mol:	440.204611
ΔH_f, kcal/mol:	-50.7
Dipole, Da:	6.76
IP(EA), eV:	-9.07(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)CN2CCCN(CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations