Geometry & MOs

Info

ID:

80017

PubChem CID:

49832234

Reduced:

N10O17C40H66 (1)

Stoich.:

A10B17C40D66 (1)

Weight, g/mol:

537.145773

ΔHf, kcal/mol:

-850.35

Dipole, Da:

11.75

IP(EA), eV:

 -9.76(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)O

DOS

IR

Vibrations