Geometry & MOs

Info

ID:	227444
PubChem CID:	87561763
Reduced:	ClN2O3C7H7 (1)
Stoich.:	AB2C3D7E7 (1)
Weight, g/mol:	448.318875
ΔH_f, kcal/mol:	-112.82
Dipole, Da:	4.54
IP(EA), eV:	-9.14(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-dihydroxypropan-2-yl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

Drug info:

PubChemData

Smile

CC1=C(C(=O)C=C(N1)Cl)NC(=O)O

DOS

IR

Vibrations