Geometry & MOs

Info

ID:	441442
PubChem CID:	135234683
Reduced:	O2N5H27C28 (1)
Stoich.:	A2B5C27D28 (1)
Weight, g/mol:	453.162332
ΔH_f, kcal/mol:	63.13
Dipole, Da:	3.61
IP(EA), eV:	-8.41(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-2-[8-amino-1-(4-benzylsulfanylphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-yn-1-one

Drug info:

PubChemData

Smile

CCC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)OCC5=CC=CC=C5

DOS

IR

Vibrations