Geometry & MOs

Info

ID:	432134
PubChem CID:	135172266
Reduced:	SN3O3C23H35 (1)
Stoich.:	AB3C3D23E35 (1)
Weight, g/mol:	417.27399
ΔH_f, kcal/mol:	-117.91
Dipole, Da:	4.87
IP(EA), eV:	-8.44(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[4-[bis(2-methylpropyl)amino]-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C(C)CC(=O)O)NC2=CN=C(S2)COC

DOS

IR

Vibrations