Geometry & MOs

Info

ID:	192293
PubChem CID:	78253768
Reduced:	O3N5C19H28 (1)
Stoich.:	A3B5C19D28 (1)
Weight, g/mol:	508.115832
ΔH_f, kcal/mol:	-70.22
Dipole, Da:	7.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756535
Charge, e:	0

Chem-info

IUPAC name:

7-(4-chlorophenyl)-12-methyl-3-(2-phenylethylsulfanyl)-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

CC[NH+](CC)CCNNC(=C)C1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2C

DOS

IR

Vibrations