Geometry & MOs

Info

ID:	153072
PubChem CID:	56312198
Reduced:	N5O5C22H23 (1)
Stoich.:	A5B5C22D23 (1)
Weight, g/mol:	469.158389
ΔH_f, kcal/mol:	-11.71
Dipole, Da:	3.89
IP(EA), eV:	-8.7(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=NC(=NO2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations