Geometry & MOs

Info

ID:	298965
PubChem CID:	117664520
Reduced:	O3N5C28H29 (1)
Stoich.:	A3B5C28D29 (1)
Weight, g/mol:	331.200825
ΔH_f, kcal/mol:	-1.18
Dipole, Da:	5.62
IP(EA), eV:	-8.49(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-[(2-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1H-cyclopenta[c]pyrrol-2-yl]propane-1,3-diol

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C(=C1)C2=CC3=C(C=C2)NC=C3C4=CN=CC(=N4)O[C@@H]5CCCNC5)C#N)OC

DOS

IR

Vibrations