Geometry & MOs

Info

ID:	142461
PubChem CID:	53038595
Reduced:	OSN6C25H30 (1)
Stoich.:	ABC6D25E30 (1)
Weight, g/mol:	468.149908
ΔH_f, kcal/mol:	53.37
Dipole, Da:	5.81
IP(EA), eV:	-8.45(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methylphenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2CC3C4NN=C(N4C=CN3N2)SCC(=O)NC5=C(C=C(C=C5C)C)C

DOS

IR

Vibrations