Geometry & MOs

Info

ID:	192271
PubChem CID:	78250759
Reduced:	ClN2O2F3C21H25 (1)
Stoich.:	AB2C2D3E21F25 (1)
Weight, g/mol:	460.139154
ΔH_f, kcal/mol:	-215.47
Dipole, Da:	5.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903168
Charge, e:	0

Chem-info

IUPAC name:

3-benzylsulfanyl-7-(2-methylphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,10(15)-trien-8-one

Drug info:

PubChemData

Smile

C1CC2C(CC1Cl)C(=O)C(=CO2)C[NH+]3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations