Geometry & MOs

Info

ID:	184212
PubChem CID:	77127151
Reduced:	ClO2N8H14C18 (1)
Stoich.:	AB2C8D14E18 (1)
Weight, g/mol:	203.014934
ΔH_f, kcal/mol:	103.5
Dipole, Da:	8.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831011
Charge, e:	0

Chem-info

IUPAC name:

2-amino-2-(2-chloro-3-fluorophenyl)acetic acid

Drug info:

PubChemData

Smile

COCC1=NC2=NC=C3C(=[N+]2N1)C=CN(C3=O)C4=NNC(=N4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations