Geometry & MOs

Info

ID:	417952
PubChem CID:	135103165
Reduced:	O4N6C33H44 (1)
Stoich.:	A4B6C33D44 (1)
Weight, g/mol:	278.210661
ΔH_f, kcal/mol:	-110.99
Dipole, Da:	3.67
IP(EA), eV:	-8.87(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C[C@H]1C(=O)NCCCN(CCCC(=O)N[C@H](C(=O)N1C)CC2=CC=C(C=C2)OC)CC3=C(C=C(C=C3N4C=CC=N4)C)C

DOS

IR

Vibrations