Geometry & MOs

Info

ID:	173402
PubChem CID:	75634665
Reduced:	SN3O3H12C16 (1)
Stoich.:	AB3C3D12E16 (1)
Weight, g/mol:	422.219215
ΔH_f, kcal/mol:	23.41
Dipole, Da:	8.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975852
Charge, e:	1

Chem-info

IUPAC name:

6-amino-N-cyclohexyl-2-oxo-7-(oxolan-2-ylmethyl)-7,9-diaza-1-azoniatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,8,10,12-hexaene-5-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(NC(=C(C2=S)C#N)[O-])C3=CC=CO3

DOS

IR

Vibrations