Geometry & MOs

Info

ID:	84973
PubChem CID:	49871043
Reduced:	ClN3H15C17 (1)
Stoich.:	AB3C15D17 (1)
Weight, g/mol:	344.162374
ΔH_f, kcal/mol:	119.34
Dipole, Da:	5.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.962395
Charge, e:	0

Chem-info

IUPAC name:

[(3aR,4S,6aS,9aR,9bR)-6a-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,7,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate

Drug info:

PubChemData

Smile

C1=CC2=C(C=CN=C2C=C1Cl)NCCN=C[C]3[CH][CH][CH][CH]3

DOS

IR

Vibrations