Geometry & MOs

Info

ID:	430426
PubChem CID:	135170490
Reduced:	ON4C13H15 (2)
Stoich.:	AB4C13D15 (2)
Weight, g/mol:	503.104091
ΔH_f, kcal/mol:	88.38
Dipole, Da:	11.14
IP(EA), eV:	-8.68(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-acetamido-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene;1-isothiocyanato-4-methylsulfinylbutane

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNC(C2CCNCC2)C(=O)C3CC3)C4=CC(=NN4)NC5=NC=C(N=C5)C#N

DOS

IR

Vibrations