Geometry & MOs

Info

ID:	121906
PubChem CID:	50786264
Reduced:	OS2N6H22C24 (1)
Stoich.:	AB2C6D22E24 (1)
Weight, g/mol:	448.087308
ΔH_f, kcal/mol:	107.79
Dipole, Da:	4.66
IP(EA), eV:	-8.3(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-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=C(C=C(C=C1)C2=NN3C=CN4C(=NN=C4SCC(=O)NC5=CC(=CC=C5)SC)C3=C2)C

DOS

IR

Vibrations