Geometry & MOs

Info

ID:	294907
PubChem CID:	117503887
Reduced:	ClN2O2C17H19 (1)
Stoich.:	AB2C2D17E19 (1)
Weight, g/mol:	318.98555
ΔH_f, kcal/mol:	-48.48
Dipole, Da:	3.76
IP(EA), eV:	-9.24(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-3-(7-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CC1CCC(CC1)C2=C(C=C(C=C2)C3=NNC(=C3)C(=O)O)Cl

DOS

IR

Vibrations