Geometry & MOs

Info

ID:	152871
PubChem CID:	56311951
Reduced:	O2N3C23H25 (1)
Stoich.:	A2B3C23D25 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	-12.76
Dipole, Da:	6.55
IP(EA), eV:	-8.29(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CC=CC3=C2N=CC=C3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations