Geometry & MOs

Info

ID:	442728
PubChem CID:	135255995
Reduced:	O4N8C21H22 (1)
Stoich.:	A4B8C21D22 (1)
Weight, g/mol:	468.202222
ΔH_f, kcal/mol:	10.61
Dipole, Da:	5.66
IP(EA), eV:	-9.53(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-[1-[[6-(methoxymethyl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(C1=CC=CC(=N1)CN2C=C(N=N2)C3=CC(=NC(=N3)NC(=O)COC)C4=NC=CO4)OC

DOS

IR

Vibrations