Geometry & MOs

Info

ID:	81577
PubChem CID:	49854882
Reduced:	ClSO4N5C20H22 (1)
Stoich.:	ABC4D5E20F22 (1)
Weight, g/mol:	432.241293
ΔH_f, kcal/mol:	-82.0
Dipole, Da:	6.31
IP(EA), eV:	-8.4(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS,7S,7aR)-7-(benzylamino)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC)NC2=NC=C(C(=N2)NC3=C(C=C(C=C3)OC)NS(=O)(=O)C)Cl

DOS

IR

Vibrations