Geometry & MOs

Info

ID:	152516
PubChem CID:	56311459
Reduced:	ClN4O5C22H25 (1)
Stoich.:	AB4C5D22E25 (1)
Weight, g/mol:	456.200885
ΔH_f, kcal/mol:	-94.39
Dipole, Da:	7.45
IP(EA), eV:	-8.76(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations