Geometry & MOs

Info

ID:	193438
PubChem CID:	78395090
Reduced:	SO2N5C17H22 (1)
Stoich.:	AB2C5D17E22 (1)
Weight, g/mol:	359.093086
ΔH_f, kcal/mol:	-5.85
Dipole, Da:	9.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752121
Charge, e:	0

Chem-info

IUPAC name:

8-[(4-fluorophenyl)methyl]-11-methyl-13-oxo-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaene-4,5-dicarbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=O)C(=CNN3CC[NH+](CC3)C)C(=O)NC2=S

DOS

IR

Vibrations