Geometry & MOs

Info

ID:	153174
PubChem CID:	56312326
Reduced:	N3O4C21H25 (1)
Stoich.:	A3B4C21D25 (1)
Weight, g/mol:	479.199111
ΔH_f, kcal/mol:	-52.75
Dipole, Da:	6.44
IP(EA), eV:	-8.57(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=C(C(=CC=C2)[N+](=O)[O-])C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations