Geometry & MOs

Info

ID:	124958
PubChem CID:	50905229
Reduced:	ClN2C15H20 (1)
Stoich.:	AB2C15D20 (1)
Weight, g/mol:	599.358388
ΔH_f, kcal/mol:	35.5
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.988621
Charge, e:	0

Chem-info

IUPAC name:

N-(5-carbamoyl-2-adamantyl)-4-[5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]pyridin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide

Drug info:

PubChemData

Smile

C[C@]12CC(C[C@H]1C[N+](=N2)C3=CC=C(C=C3)Cl)(C)C

DOS

IR

Vibrations