Geometry & MOs

Info

ID:	442406
PubChem CID:	135251889
Reduced:	ON7H25C32 (1)
Stoich.:	AB7C25D32 (1)
Weight, g/mol:	174.035065
ΔH_f, kcal/mol:	186.66
Dipole, Da:	5.92
IP(EA), eV:	-8.33(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(acetylsulfanylmethyl)but-3-enoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(NC2=CN=CC(=C2)C3=CC\4=C(C=C3)NN/C4=C\5/C=C6C(=CC=NC6=N5)C7=CC=CC=N7)O

DOS

IR

Vibrations