Geometry & MOs

Info

ID:	182075
PubChem CID:	76838694
Reduced:	O2N3C16H20 (2)
Stoich.:	A2B3C16D20 (2)
Weight, g/mol:	402.194343
ΔH_f, kcal/mol:	-45.89
Dipole, Da:	6.5
IP(EA), eV:	-8.57(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(cyclopropylmethyl)-7-pyridin-3-yl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C(=CN2)CCN(CC3CNNC3C(=O)N4CCOCC4)C5CCC6=C5C=CC(=C6)C=CC(=O)NO

DOS

IR

Vibrations