Geometry & MOs

Info

ID:	146211
PubChem CID:	53651168
Reduced:	SN3O4H17C19 (1)
Stoich.:	AB3C4D17E19 (1)
Weight, g/mol:	556.313509
ΔH_f, kcal/mol:	-56.71
Dipole, Da:	2.67
IP(EA), eV:	-8.78(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2-pyrimidin-4-ylethyl)pyrrolidin-1-yl]acetyl]-butylamino]oxyethyl-trimethylazanium

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC=N2)C3=CC4=CC=CC=C4N3S(=O)(=O)C)OC

DOS

IR

Vibrations