Geometry & MOs

Info

ID:	296830
PubChem CID:	117595314
Reduced:	NSO7C39H47 (1)
Stoich.:	ABC7D39E47 (1)
Weight, g/mol:	512.147118
ΔH_f, kcal/mol:	-169.2
Dipole, Da:	5.96
IP(EA), eV:	-8.25(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2,8-dimethyl-6,9-dihydropyrano[3,2-h][1]benzoxepin-4-one

Drug info:

PubChemData

Smile

CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O.CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4.OS(=O)(=O)O

DOS

IR

Vibrations