Geometry & MOs

Info

ID:

309355

PubChem CID:

126545612

Reduced:

SN4O6C30H46 (1)

Stoich.:

AB4C6D30E46 (1)

Weight, g/mol:

441.116998

ΔHf, kcal/mol:

-186.24

Dipole, Da:

4.67

IP(EA), eV:

 -8.9(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoropyridin-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-(hydroxyamino)-2-methyl-2-methylsulfonylpropan-1-ol

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@]2(C(O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)CCCCN=[N+]=[N-])(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C

DOS

IR

Vibrations