Geometry & MOs

Info

ID:	179249
PubChem CID:	76455618
Reduced:	ON2S2C19H22 (1)
Stoich.:	AB2C2D19E22 (1)
Weight, g/mol:	638.202205
ΔH_f, kcal/mol:	30.59
Dipole, Da:	7.33
IP(EA), eV:	-8.48(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[[3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

C1CNC(C1C(=O)CC2C=CC3=CC=CC=C23)C(=S)N4CCSC4

DOS

IR

Vibrations