Geometry & MOs

Info

ID:

321075

PubChem CID:

126664635

Reduced:

FSN4O4C31H51 (1)

Stoich.:

ABC4D4E31F51 (1)

Weight, g/mol:

664.249762

ΔHf, kcal/mol:

-226.2

Dipole, Da:

5.59

IP(EA), eV:

 -8.34(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(C[C@H](CCO1)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)N[C@H]3CCCC[C@@H]3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)N)C

DOS

IR

Vibrations