Geometry & MOs

Info

ID:	125235
PubChem CID:	50916169
Reduced:	NO3C20H24 (1)
Stoich.:	AB3C20D24 (1)
Weight, g/mol:	304.051778
ΔH_f, kcal/mol:	-27.93
Dipole, Da:	2.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.195832
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methylsulfanylanilino)pyridine-2,4-dicarboxylic acid

Drug info:

PubChemData

Smile

C[N@+]1(CC[C@]23[C@H]4[C@H]1CC5=C2C(=C(C=C5)O)OC3[C@@H](C=C4)O)CC=C

DOS

IR

Vibrations