Geometry & MOs

Info

ID:	138419
PubChem CID:	52365176
Reduced:	ClO2N5C17H18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	359.114903
ΔH_f, kcal/mol:	2.27
Dipole, Da:	6.03
IP(EA), eV:	-9.63(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC(CC1)C2=NC3=C(O2)C=CC(=C3)Cl)N4C=NC=N4

DOS

IR

Vibrations