Geometry & MOs

Info

ID:	161634
PubChem CID:	57392197
Reduced:	O2N4H20C21 (1)
Stoich.:	A2B4C20D21 (1)
Weight, g/mol:	357.205242
ΔH_f, kcal/mol:	48.67
Dipole, Da:	3.65
IP(EA), eV:	-8.88(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1,2,4-triazol-1-yl)propyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CC(=C)COC1=CC=C(C=C1)/C=C/C(=O)NC2=NNC(=N2)C3=CC=CC=C3

DOS

IR

Vibrations