Geometry & MOs

Info

ID:	187972
PubChem CID:	77649852
Reduced:	SN5H17C18 (2)
Stoich.:	AB5C17D18 (2)
Weight, g/mol:	452.242356
ΔH_f, kcal/mol:	249.39
Dipole, Da:	8.15
IP(EA), eV:	-8.24(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-oxo-2-piperidin-3-yl-3-(pyrazin-2-ylamino)propyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

Drug info:

PubChemData

Smile

CC1(CC2=C(C1)C(=NC3=C2C4=NC=NC(C4S3)(CC5=CN=CC=C5)N)N6CCCC6)C.C1=C=C2C=NC3=C(C2=C1)C4=C(S3)C(=NC=N4)N

DOS

IR

Vibrations