Geometry & MOs

Info

ID:	81827
PubChem CID:	49855218
Reduced:	O3N5C14H17 (1)
Stoich.:	A3B5C14D17 (1)
Weight, g/mol:	418.225643
ΔH_f, kcal/mol:	-40.95
Dipole, Da:	3.29
IP(EA), eV:	-8.53(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS,7S,7aR)-7-anilino-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=CC(=NN1C)C(=O)NNC(=O)NC2=CC=CC=C2OC

DOS

IR

Vibrations