Geometry & MOs

Info

ID:	139374
PubChem CID:	52519155
Reduced:	ClSN3O3C17H27 (1)
Stoich.:	ABC3D3E17F27 (1)
Weight, g/mol:	407.219549
ΔH_f, kcal/mol:	-103.37
Dipole, Da:	9.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761011
Charge, e:	1

Chem-info

IUPAC name:

N-[3-[[(2S)-1-(1H-imidazol-3-ium-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]phenyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)[C@@H](C)C(=O)NC2=CC(=C(C=C2)Cl)S(=O)(=O)N(C)C

DOS

IR

Vibrations