Geometry & MOs

Info

ID:	152390
PubChem CID:	56311306
Reduced:	SO3N5C25H29 (1)
Stoich.:	AB3C5D25E29 (1)
Weight, g/mol:	438.226705
ΔH_f, kcal/mol:	-37.99
Dipole, Da:	2.54
IP(EA), eV:	-8.69(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NN=C(S2)C(=O)NCC3=CC=C(C=C3)C)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations