Geometry & MOs

Info

ID:	46681
PubChem CID:	10526204
Reduced:	FS2O3N5H16C17 (1)
Stoich.:	AB2C3D5E16F17 (1)
Weight, g/mol:	421.076409
ΔH_f, kcal/mol:	-53.46
Dipole, Da:	4.78
IP(EA), eV:	-9.3(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-7-yl)sulfanylmethyl]benzoyl chloride

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=C(N3C([C@@H](C3=O)N)SC2)C(=O)O)C4=CC=C(C=C4)F

DOS

IR

Vibrations