Geometry & MOs

Info

ID:	84648
PubChem CID:	49869077
Reduced:	ClF2O2N9H18C20 (1)
Stoich.:	AB2C2D9E18F20 (1)
Weight, g/mol:	319.047217
ΔH_f, kcal/mol:	-22.12
Dipole, Da:	2.59
IP(EA), eV:	-8.86(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-1,2-dihydrotriazol-5-yl]-N-oxoprop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1N=C(N2C3=NC(=NC(=N3)NC4=CN=C(N=C4)Cl)N5CCOCC5)C(F)F

DOS

IR

Vibrations