Geometry & MOs

Info

ID:	426513
PubChem CID:	135144565
Reduced:	N3O5C15H21 (1)
Stoich.:	A3B5C15D21 (1)
Weight, g/mol:	361.21139
ΔH_f, kcal/mol:	-196.09
Dipole, Da:	4.41
IP(EA), eV:	-8.47(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methanone

Drug info:

PubChemData

Smile

CN1C(COC2=C1C=C(C=C2)C(=O)N)CC(=O)NC(CO)CO

DOS

IR

Vibrations