Geometry & MOs

Info

ID:	341751
PubChem CID:	127264444
Reduced:	ClFO2N3C21H23 (1)
Stoich.:	ABC2D3E21F23 (1)
Weight, g/mol:	225.055656
ΔH_f, kcal/mol:	-130.1
Dipole, Da:	10.97
IP(EA), eV:	-8.66(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-3-(4-ethynylphenyl)propanoic acid;hydrochloride

Drug info:

PubChemData

Smile

CCN(CC1CC2=CC(=CC(=C2NC1=O)C)C)C(=O)NC3=CC(=C(C=C3)F)Cl

DOS

IR

Vibrations