Geometry & MOs

Info

ID:

446330

PubChem CID:

135274143

Reduced:

S3N6O10C51H61 (1)

Stoich.:

A3B6C10D51E61 (1)

Weight, g/mol:

199.120843

ΔHf, kcal/mol:

-323.9

Dipole, Da:

2.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.715959

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3R)-1-(2-methylpropanoyl)pyrrolidine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1NC2=C(C=C3C(=C2)OC4=CC(=NC5=C(C=C(C(=C5C)NC(=O)CC(C)(C)C)C)C)C(=CC4=C3C6=CC=CC=C6S(=O)(=O)O)S(=O)(=O)NC)N(C)S(=O)[O-])C)NC(=O)CC(C)(C)C)C

DOS

IR

Vibrations