Geometry & MOs

Info

ID:	152411
PubChem CID:	56311334
Reduced:	N4O5C23H28 (1)
Stoich.:	A4B5C23D28 (1)
Weight, g/mol:	406.200491
ΔH_f, kcal/mol:	-100.23
Dipole, Da:	7.15
IP(EA), eV:	-8.74(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[3-(4-cyanoanilino)-3-oxopropyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations