Geometry & MOs

Info

ID:	153179
PubChem CID:	56312331
Reduced:	NOC8H9 (3)
Stoich.:	ABC8D9 (3)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-51.53
Dipole, Da:	6.19
IP(EA), eV:	-8.31(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3-oxopropyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=C(OC(=N2)C3=CC=CC=C3)C)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations