Geometry & MOs

Info

ID:	213816
PubChem CID:	81065085
Reduced:	ClNSO4C13H20 (1)
Stoich.:	ABCD4E13F20 (1)
Weight, g/mol:	281.081871
ΔH_f, kcal/mol:	-156.02
Dipole, Da:	4.68
IP(EA), eV:	-9.38(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCOCCN(C)S(=O)(=O)C1=CC=C(C=C1)OCCCl

DOS

IR

Vibrations