Geometry & MOs

Info

ID:	176228
PubChem CID:	76013507
Reduced:	ClSN2O3H17C20 (1)
Stoich.:	ABC2D3E17F20 (1)
Weight, g/mol:	425.202717
ΔH_f, kcal/mol:	-47.39
Dipole, Da:	7.17
IP(EA), eV:	-9.16(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(3,4-difluorophenyl)methyl]-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-5-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CN2C3C=CSC3C(=O)N(C2=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations