Geometry & MOs

Info

ID:	225630
PubChem CID:	87219080
Reduced:	ClSN3O4C29H36 (1)
Stoich.:	ABC3D4E29F36 (1)
Weight, g/mol:	494.235162
ΔH_f, kcal/mol:	-141.43
Dipole, Da:	1.91
IP(EA), eV:	-8.76(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[3-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CCCOC1=NC(=C(N1CC2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)Cl)CNC(=O)[C@H](CC(C)C)S)CC

DOS

IR

Vibrations