Geometry & MOs

Info

ID:	373416
PubChem CID:	131314870
Reduced:	NSO3H9C11 (1)
Stoich.:	ABC3D9E11 (1)
Weight, g/mol:	224.060407
ΔH_f, kcal/mol:	-4.84
Dipole, Da:	7.37
IP(EA), eV:	-9.31(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-chlorophenyl)methylidene]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC1=C2C=CSC2=C(C=C1C=O)[N+](=O)[O-]

DOS

IR

Vibrations