Geometry & MOs

Info

ID:	152756
PubChem CID:	56311818
Reduced:	SN3O3C23H29 (1)
Stoich.:	AB3C3D23E29 (1)
Weight, g/mol:	443.197569
ΔH_f, kcal/mol:	-88.39
Dipole, Da:	2.9
IP(EA), eV:	-8.4(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NC2=CC(=CC=C2)SC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations