Geometry & MOs

Info

ID:	152661
PubChem CID:	56311690
Reduced:	N3O5C25H31 (1)
Stoich.:	A3B5C25D31 (1)
Weight, g/mol:	434.231791
ΔH_f, kcal/mol:	-171.08
Dipole, Da:	5.86
IP(EA), eV:	-8.54(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NCC2=CC=C(C=C2)C(=O)OC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations