Geometry & MOs

Info

ID:	386914
PubChem CID:	134983348
Reduced:	NO6H17C18 (1)
Stoich.:	AB6C17D18 (1)
Weight, g/mol:	244.109944
ΔH_f, kcal/mol:	-109.21
Dipole, Da:	8.57
IP(EA), eV:	-8.86(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2CC(=O)C3=CC(=C(C=C23)OC)OC)[N+](=O)[O-]

DOS

IR

Vibrations