Geometry & MOs

Info

ID:	13915
PubChem CID:	399952
Reduced:	F2O2S2N4H14C17 (1)
Stoich.:	A2B2C2D4E14F17 (1)
Weight, g/mol:	408.052624
ΔH_f, kcal/mol:	-89.31
Dipole, Da:	3.23
IP(EA), eV:	-8.65(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-(3,4-difluorophenyl)-10-methylsulfanyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2C3=C(N=C(N=C3S1)SC)N(CN2)C4=CC(=C(C=C4)F)F

DOS

IR

Vibrations