Geometry & MOs

Info

ID:

434880

PubChem CID:

135175908

Reduced:

FSN4O11C51H51 (1)

Stoich.:

ABC4D11E51F51 (1)

Weight, g/mol:

456.183127

ΔHf, kcal/mol:

-362.47

Dipole, Da:

10.81

IP(EA), eV:

 -9.29(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)propan-1-one

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1CCC2C(=O)C3=C(C2=O)C=C(C=C3)OCCOCCOCCOCCCC4=CC=CC5=C4C(=O)N(C5)C(C6=C(C=CC(=C6)F)OCC7=CC=CC=C7)C(=O)NC8=NC=CS8

DOS

IR

Vibrations