Geometry & MOs

Info

ID:	379345
PubChem CID:	134358815
Reduced:	ClO3N8H24C27 (1)
Stoich.:	AB3C8D24E27 (1)
Weight, g/mol:	509.277738
ΔH_f, kcal/mol:	70.34
Dipole, Da:	6.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040845
Charge, e:	0

Chem-info

IUPAC name:

2-O,3-O-dibenzyl 1-O-tert-butyl (2S,4R)-3,4-dimethyl-4-propylpyrrolidine-1,2,3-tricarboxylate

Drug info:

PubChemData

Smile

COC(=O)NC1=CC=C(C=C1)C2=CN=C(N2)C3CCCC4=C3[N+](=CC(=C4)C5=C(C=CC(=C5)Cl)N6C=NN=N6)O

DOS

IR

Vibrations