Geometry & MOs

Info

ID:	443728
PubChem CID:	135259860
Reduced:	O3N4C29H40 (1)
Stoich.:	A3B4C29D40 (1)
Weight, g/mol:	437.177565
ΔH_f, kcal/mol:	-90.29
Dipole, Da:	4.7
IP(EA), eV:	-8.41(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(4-cyano-3-methylphenyl)methyl]triazol-4-yl]-2-[6-(3,3-difluoropyrrolidin-1-yl)pyridin-3-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=CC(=C2)CN3CCN(CC3)C(C)C)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations