Geometry & MOs

Info

ID:	178975
PubChem CID:	76411669
Reduced:	ClO2N3C26H36 (1)
Stoich.:	AB2C3D26E36 (1)
Weight, g/mol:	518.251583
ΔH_f, kcal/mol:	-84.2
Dipole, Da:	3.76
IP(EA), eV:	-8.39(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[1-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]propan-2-ylidene]-1-oxo-3H-inden-5-yl]oxy]butanoic acid

Drug info:

PubChemData

Smile

COC1C2CC(CCC2NC3=CN(C(=O)C13)CCC4CCN(CC4)CC5=CC=CC=C5)Cl

DOS

IR

Vibrations