Geometry & MOs

Info

ID:	322567
PubChem CID:	126670547
Reduced:	N3H37C45 (1)
Stoich.:	A3B37C45 (1)
Weight, g/mol:	349.155909
ΔH_f, kcal/mol:	170.15
Dipole, Da:	1.31
IP(EA), eV:	-7.98(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-O-butyl 1-O-tert-butyl (2S,4S)-4-hydroxy-4-(sulfanyloxymethyl)pyrrolidine-1,2-dicarboxylate

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1C2=C(C=C(C=C2)N(C3=CC=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)C7=CC=CC=C7)C8=CC=CC=N8)CC

DOS

IR

Vibrations