Geometry & MOs

Info

ID:	217940
PubChem CID:	85088625
Reduced:	N3O4C23H31 (1)
Stoich.:	A3B4C23D31 (1)
Weight, g/mol:	413.113079
ΔH_f, kcal/mol:	-97.92
Dipole, Da:	8.02
IP(EA), eV:	-9.23(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[4-[4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid

Drug info:

PubChemData

Smile

CC1CCC(C(C1)OC(=O)C2=C(NC(=C(C2C3=CC=CC=N3)[N+](=O)[O-])C)C)C(C)C

DOS

IR

Vibrations