Geometry & MOs

Info

ID:	426510
PubChem CID:	135144561
Reduced:	NO6C23H23 (1)
Stoich.:	AB6C23D23 (1)
Weight, g/mol:	443.28964
ΔH_f, kcal/mol:	-186.2
Dipole, Da:	6.86
IP(EA), eV:	-9.13(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-cyclohexylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C3C(C=C2)C(=CO3)C4=CC=CC=C4)CC(=O)NCC(CO)O

DOS

IR

Vibrations