Geometry & MOs

Info

ID:	218721
PubChem CID:	85089859
Reduced:	ClO4N6C18H20 (1)
Stoich.:	AB4C6D18E20 (1)
Weight, g/mol:	500.238573
ΔH_f, kcal/mol:	-81.18
Dipole, Da:	2.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986829
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 7-[3,5-dihydroxy-2-[3-oxo-4-[3-(trifluoromethyl)phenoxy]butyl]cyclopentyl]hept-5-enoate

Drug info:

PubChemData

Smile

CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C[N+](=C3N)CC4=CC(=CC=C4)Cl)O)O

DOS

IR

Vibrations