Geometry & MOs

Info

ID:	65275
PubChem CID:	29211883
Reduced:	ON3C24H30 (1)
Stoich.:	AB3C24D30 (1)
Weight, g/mol:	427.204196
ΔH_f, kcal/mol:	51.09
Dipole, Da:	16.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897196
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide

Drug info:

PubChemData

Smile

C1CN(C[C@H]([NH+]1CCC2=CC=CC=C2)CCO)CC3=CC=CC4=C3C=CN=C4

DOS

IR

Vibrations