Geometry & MOs

Info

ID:	159493
PubChem CID:	57288217
Reduced:	ON5H12C13 (1)
Stoich.:	AB5C12D13 (1)
Weight, g/mol:	366.27701
ΔH_f, kcal/mol:	84.5
Dipole, Da:	1.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765259
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3R)-3-(7-hydroxyhept-2-enyl)-2-[4-hydroxy-4-(2-hydroxycyclopropyl)hept-1-enyl]cyclopentan-1-ol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)C2=NC=CC(=C2)N[N+]#N

DOS

IR

Vibrations