Geometry & MOs

Info

ID:	444479
PubChem CID:	135262593
Reduced:	IN3C9H12 (1)
Stoich.:	AB3C9D12 (1)
Weight, g/mol:	498.214617
ΔH_f, kcal/mol:	45.43
Dipole, Da:	5.1
IP(EA), eV:	-9.01(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-chloro-1-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]propan-2-one

Drug info:

PubChemData

Smile

CC1=NC(=CC(=N1)I)N2CCCC2

DOS

IR

Vibrations