Geometry & MOs

Info

ID:	422738
PubChem CID:	135118325
Reduced:	O2N3C15H25 (1)
Stoich.:	A2B3C15D25 (1)
Weight, g/mol:	401.210327
ΔH_f, kcal/mol:	-90.72
Dipole, Da:	2.33
IP(EA), eV:	-9.2(0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone

Drug info:

PubChemData

Smile

CN1C=NC=C1CN(CCO)C(=O)CC2CCCCC2

DOS

IR

Vibrations