Geometry & MOs

Info

ID:	83825
PubChem CID:	49861606
Reduced:	ClO6N7C23H44 (1)
Stoich.:	AB6C7D23E44 (1)
Weight, g/mol:	387.263425
ΔH_f, kcal/mol:	-302.58
Dipole, Da:	3.64
IP(EA), eV:	-9.28(0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)propyl]piperazin-1-yl]cyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2CNC3C2NC(NC3N)NCCC4CCC(CC4)CCC(=O)O)O)O.Cl

DOS

IR

Vibrations