Geometry & MOs

Info

ID:	232523
PubChem CID:	87576359
Reduced:	SN2C13H16 (1)
Stoich.:	AB2C13D16 (1)
Weight, g/mol:	406.164105
ΔH_f, kcal/mol:	35.36
Dipole, Da:	1.25
IP(EA), eV:	-8.65(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]acetyl]-1H-cyclohepta[b]pyrrol-2-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=CC(=C1)C2=CSC(=N2)N

DOS

IR

Vibrations