Geometry & MOs

Info

ID:	151931
PubChem CID:	56310764
Reduced:	ClN4O4C21H23 (1)
Stoich.:	AB4C4D21E23 (1)
Weight, g/mol:	464.224597
ΔH_f, kcal/mol:	-64.93
Dipole, Da:	3.66
IP(EA), eV:	-9.33(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CC(=O)N2CCN(CC2)CC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations