Geometry & MOs

Info

ID:	121907
PubChem CID:	50786330
Reduced:	ClOSN6H17C22 (1)
Stoich.:	ABCD6E17F22 (1)
Weight, g/mol:	448.087308
ΔH_f, kcal/mol:	110.68
Dipole, Da:	5.69
IP(EA), eV:	-9.01(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chlorophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN3C=CN4C(=NN=C4SCC(=O)NC5=CC(=CC=C5)Cl)C3=C2

DOS

IR

Vibrations