Geometry & MOs

Info

ID:	391892
PubChem CID:	135010644
Reduced:	NOSH11C13 (1)
Stoich.:	ABCD11E13 (1)
Weight, g/mol:	553.286446
ΔH_f, kcal/mol:	40.45
Dipole, Da:	4.66
IP(EA), eV:	-8.71(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[3-[(2,4-difluorophenyl)methyl]-5-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]-1,2,4-triazol-4-yl]azetidine-1-carboxylate

Drug info:

PubChemData

Smile

CC12C=CC=CN1C(=CC2=O)C3=CSC=C3

DOS

IR

Vibrations