Geometry & MOs

Info

ID:

421652

PubChem CID:

135116379

Reduced:

ClSN7O7C36H44 (1)

Stoich.:

ABC7D7E36F44 (1)

Weight, g/mol:

386.206639

ΔHf, kcal/mol:

-245.98

Dipole, Da:

11.84

IP(EA), eV:

 -9.24(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)C4=C(C=CC(=C4)Cl)OC)C)C)C(C)C

DOS

IR

Vibrations