Geometry & MOs

Info

ID:	134406
PubChem CID:	51692728
Reduced:	O2N3C20H24 (1)
Stoich.:	A2B3C20D24 (1)
Weight, g/mol:	352.188589
ΔH_f, kcal/mol:	13.26
Dipole, Da:	5.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.022363
Charge, e:	0

Chem-info

IUPAC name:

(7S,8R,8aS)-3-[(E,3R,4S,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+]2CC[C@@H](C2)C3=NC4=C(N3)C=C(C=C4)OC

DOS

IR

Vibrations