Geometry & MOs

Info

ID:	84386
PubChem CID:	49866134
Reduced:	N2O9C39H42 (1)
Stoich.:	A2B9C39D42 (1)
Weight, g/mol:	269.105193
ΔH_f, kcal/mol:	-267.02
Dipole, Da:	4.25
IP(EA), eV:	-8.77(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6aR,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol

Drug info:

PubChemData

Smile

CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@@H]4C5=C(C[C@H](C3=O)N4)C(=C(C(=C5OC)OC)C)OC)COC(=O)C6=CC=CC7=CC=CC=C76)C(=C1OC)OC)OC

DOS

IR

Vibrations