Geometry & MOs

Info

ID:

325877

PubChem CID:

126685380

Reduced:

ClFO2N6C32H40 (1)

Stoich.:

ABC2D6E32F40 (1)

Weight, g/mol:

678.265412

ΔHf, kcal/mol:

-39.63

Dipole, Da:

6.56

IP(EA), eV:

 -8.6(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(1R,2S)-1-(4-chlorophenyl)-1-(6,6-dimethyloxan-3-yl)-3-[2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)OC1=NC=C(C=N1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=C(C(=CC=C3)F)CC[C@H]4CN[C@@H]5CCCCN4C5)N

DOS

IR

Vibrations