Geometry & MOs

Info

ID:	153092
PubChem CID:	56312225
Reduced:	O3N4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	425.152161
ΔH_f, kcal/mol:	-17.8
Dipole, Da:	3.25
IP(EA), eV:	-8.62(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NC(=NO2)C3=CC=C(C=C3)C)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations