Geometry & MOs

Info

ID:	152496
PubChem CID:	56311435
Reduced:	SN3O3C23H29 (1)
Stoich.:	AB3C3D23E29 (1)
Weight, g/mol:	449.127297
ΔH_f, kcal/mol:	-86.88
Dipole, Da:	6.4
IP(EA), eV:	-8.26(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[3-(2,6-dichloroanilino)-3-oxopropyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)N2CCC3=C(C2)C=CS3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations