Geometry & MOs

Info

ID:	152594
PubChem CID:	56311565
Reduced:	ClN3O4C23H28 (1)
Stoich.:	AB3C4D23E28 (1)
Weight, g/mol:	481.148298
ΔH_f, kcal/mol:	-134.21
Dipole, Da:	8.43
IP(EA), eV:	-8.43(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NC2=C(C=CC(=C2)Cl)OC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations