Geometry & MOs

Info

ID:

414785

PubChem CID:

135087748

Reduced:

FSN6O6C36H49 (1)

Stoich.:

ABC6D6E36F49 (1)

Weight, g/mol:

382.164105

ΔHf, kcal/mol:

-297.22

Dipole, Da:

3.79

IP(EA), eV:

 -8.71(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)methanone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CN(CC(=O)N1)C(=O)CC2=C(C=CC(=C2)F)C)CC3=CC=CC=C3)C)CCSC)C(C)C

DOS

IR

Vibrations