Geometry & MOs

Info

ID:	436784
PubChem CID:	135211431
Reduced:	N2O2C31H44 (1)
Stoich.:	A2B2C31D44 (1)
Weight, g/mol:	387.168188
ΔH_f, kcal/mol:	-51.76
Dipole, Da:	2.35
IP(EA), eV:	-8.51(0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,9,9-trimethyl-2-(methyliminomethyl)-7-[(2R,3R)-2,3,4-trihydroxybutoxy]benzo[f][1]benzofuran-4-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1/C(=C(\C)/C(C)(C)C2=C(C=CC(=C2)OCCN3CCN(CC3)CCCO)C=C)/C

DOS

IR

Vibrations