Geometry & MOs

Info

ID:	296768
PubChem CID:	117591920
Reduced:	NSO4C40H45 (1)
Stoich.:	ABC4D40E45 (1)
Weight, g/mol:	480.214803
ΔH_f, kcal/mol:	-111.82
Dipole, Da:	6.86
IP(EA), eV:	-8.64(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-hepta-1,3-dienyl-3,4-dihydroxy-2-oxocyclohexane-1-carbaldehyde;(2-hydroxy-4-methoxyphenyl)-phenylmethanone

Drug info:

PubChemData

Smile

CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C.CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations