Geometry & MOs

Info

ID:	220719
PubChem CID:	85230711
Reduced:	NOSC12H13 (1)
Stoich.:	ABCD12E13 (1)
Weight, g/mol:	220.073559
ΔH_f, kcal/mol:	115.31
Dipole, Da:	1.23
IP(EA), eV:	-8.85(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-acetyloxy-3-methylphenyl)prop-2-enoic acid

Drug info:

PubChemData

Smile

CS(=O)C1(CC2C=CC=CC1C=C2)C#N

DOS

IR

Vibrations