Geometry & MOs

Info

ID:	216065
PubChem CID:	85085656
Reduced:	OSN3C10H11 (1)
Stoich.:	ABC3D10E11 (1)
Weight, g/mol:	222.052823
ΔH_f, kcal/mol:	50.32
Dipole, Da:	8.09
IP(EA), eV:	-8.62(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)SC(=NN=O)N2C

DOS

IR

Vibrations