Geometry & MOs

Info

ID:	415638
PubChem CID:	135088637
Reduced:	ClN3O3C16H20 (1)
Stoich.:	AB3C3D16E20 (1)
Weight, g/mol:	334.179361
ΔH_f, kcal/mol:	-88.86
Dipole, Da:	3.5
IP(EA), eV:	-9.29(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=O)N(CCO)CC2=CN=CN2C)Cl

DOS

IR

Vibrations