Geometry & MOs

Info

ID:	414914
PubChem CID:	135087886
Reduced:	SN4O4C16H28 (1)
Stoich.:	AB4C4D16E28 (1)
Weight, g/mol:	276.195011
ΔH_f, kcal/mol:	-159.08
Dipole, Da:	3.55
IP(EA), eV:	-9.07(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)CCC(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C

DOS

IR

Vibrations