Geometry & MOs

Info

ID:	420392
PubChem CID:	135112922
Reduced:	ClOSN4C13H17 (1)
Stoich.:	ABCD4E13F17 (1)
Weight, g/mol:	334.179361
ΔH_f, kcal/mol:	15.02
Dipole, Da:	4.5
IP(EA), eV:	-8.84(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CN(C)CCN(CC1=CN=CN1)C(=O)C2=C(C=CS2)Cl

DOS

IR

Vibrations