Geometry & MOs

Info

ID:	130583
PubChem CID:	51091368
Reduced:	ClN2O3C18H19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	320.128469
ΔH_f, kcal/mol:	-89.06
Dipole, Da:	5.4
IP(EA), eV:	-9.27(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(4-fluorophenyl)-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoate

Drug info:

PubChemData

Smile

COC(=O)CN(CC1=CC=C(C=C1)C(=O)N)CC2=CC=CC=C2Cl

DOS

IR

Vibrations