Geometry & MOs

Info

ID:	182288
PubChem CID:	76871622
Reduced:	ClO3N4C22H31 (1)
Stoich.:	AB3C4D22E31 (1)
Weight, g/mol:	343.153206
ΔH_f, kcal/mol:	-140.38
Dipole, Da:	3.13
IP(EA), eV:	-8.92(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CN(C)CCN(CC1=CC(=CC=C1)Cl)C(=O)CCN2C3CCCCC3C(=O)NC2=O

DOS

IR

Vibrations