Geometry & MOs

Info

ID:	83950
PubChem CID:	49862796
Reduced:	OF3N4H13C17 (1)
Stoich.:	AB3C4D13E17 (1)
Weight, g/mol:	449.151762
ΔH_f, kcal/mol:	-92.74
Dipole, Da:	4.22
IP(EA), eV:	-9.18(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C2=NC(=C3C(=C2)NC=N3)C#N)C(F)(F)F

DOS

IR

Vibrations