Geometry & MOs

Info

ID:	132703
PubChem CID:	51402803
Reduced:	O11H20C21 (1)
Stoich.:	A11B20C21 (1)
Weight, g/mol:	375.091572
ΔH_f, kcal/mol:	-421.24
Dipole, Da:	10.1
IP(EA), eV:	-9.52(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

1-[[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-olate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)O

DOS

IR

Vibrations