Geometry & MOs

Info

ID:	213758
PubChem CID:	81064888
Reduced:	FN2O5C12H13 (1)
Stoich.:	AB2C5D12E13 (1)
Weight, g/mol:	295.124215
ΔH_f, kcal/mol:	-167.61
Dipole, Da:	5.76
IP(EA), eV:	-10.36(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(CC(=O)O)CNC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])F

DOS

IR

Vibrations