Geometry & MOs

Info

ID:	192427
PubChem CID:	78267856
Reduced:	SO5N7H14C16 (1)
Stoich.:	AB5C7D14E16 (1)
Weight, g/mol:	347.189672
ΔH_f, kcal/mol:	8.58
Dipole, Da:	10.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815719
Charge, e:	0

Chem-info

IUPAC name:

8-[(dimethylamino)methyl]-6-ethyl-3-(4-fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

Drug info:

PubChemData

Smile

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)SCC(=O)NN=CC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations