Geometry & MOs

Info

ID:	144376
PubChem CID:	53358256
Reduced:	NOSH17C20 (1)
Stoich.:	ABCD17E20 (1)
Weight, g/mol:	429.208865
ΔH_f, kcal/mol:	47.17
Dipole, Da:	4.06
IP(EA), eV:	-8.59(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R)-2-(2,4-difluorophenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol

Drug info:

PubChemData

Smile

CCCN1C=C(C2=C1SC=C2)C(=O)C3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations