Geometry & MOs

Info

ID:	152406
PubChem CID:	56311326
Reduced:	N4O5C22H26 (1)
Stoich.:	A4B5C22D26 (1)
Weight, g/mol:	468.167666
ΔH_f, kcal/mol:	-93.88
Dipole, Da:	7.62
IP(EA), eV:	-8.67(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations