Geometry & MOs

Info

ID:	386902
PubChem CID:	134983325
Reduced:	N2O2C29H31 (1)
Stoich.:	A2B2C29D31 (1)
Weight, g/mol:	242.13068
ΔH_f, kcal/mol:	39.15
Dipole, Da:	1.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.458896
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one

Drug info:

PubChemData

Smile

C[N+](C)(C)CCCOC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)OC)C4=C2CC5=CC=CC=C54

DOS

IR

Vibrations