Geometry & MOs

Info

ID:

314041

PubChem CID:

126619890

Reduced:

ClS2O8N10C61H71 (1)

Stoich.:

AB2C8D10E61F71 (1)

Weight, g/mol:

410.195405

ΔHf, kcal/mol:

-199.85

Dipole, Da:

9.93

IP(EA), eV:

 -8.96(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-cyanophenyl)methyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC2CC(C2)NC(=O)C[C@H]3C4=NN=C(N4C5=C(C(=C(S5)C)C)C(=N3)C6=CC=C(C=C6)Cl)C)OC(=C)C(=O)N[C@H](C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)C9=C(N=CS9)C)OC(=O)[C@H](C(C)C)N)C(C)(C)C

DOS

IR

Vibrations