Geometry & MOs

Info

ID:	222608
PubChem CID:	85305614
Reduced:	NSO2C17H18 (1)
Stoich.:	ABC2D17E18 (1)
Weight, g/mol:	386.172939
ΔH_f, kcal/mol:	-14.03
Dipole, Da:	4.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.001479
Charge, e:	0

Chem-info

IUPAC name:

3-(2-hydroxy-4,5-dimethoxyphenyl)-8-propan-2-yl-4a,5,6,6a,9a,9b-hexahydrofuro[2,3-h]chromen-4-one

Drug info:

PubChemData

Smile

COC(=O)C=CC1=C[N+](=CC=C1)CCSC2=CC=CC=C2

DOS

IR

Vibrations