Geometry & MOs

Info

ID:	41840
PubChem CID:	8147229
Reduced:	NCl2O2H11C17 (1)
Stoich.:	AB2C2D11E17 (1)
Weight, g/mol:	410.226609
ΔH_f, kcal/mol:	7.16
Dipole, Da:	4.21
IP(EA), eV:	-9.51(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-(4-butylphenyl)-2-methylpropyl]-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)/C(=C/C2=CC(=C(C=C2)Cl)Cl)/C#N

DOS

IR

Vibrations