Geometry & MOs

Info

ID:	433065
PubChem CID:	135173202
Reduced:	O2N5C21H25 (1)
Stoich.:	A2B5C21D25 (1)
Weight, g/mol:	327.114044
ΔH_f, kcal/mol:	-13.94
Dipole, Da:	2.81
IP(EA), eV:	-8.56(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(2R,5S)-5-ethoxycarbonylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC(C1CCN(CC1)C2=NC=C(C=N2)C3=CC4=C(C=C3)N=C5N4CCOC5)O

DOS

IR

Vibrations