Geometry & MOs

Info

ID:

320997

PubChem CID:

126664374

Reduced:

ClN4O4C26H29 (1)

Stoich.:

AB4C4D26E29 (1)

Weight, g/mol:

668.285541

ΔHf, kcal/mol:

-74.49

Dipole, Da:

4.64

IP(EA), eV:

 -9.38(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R)-1-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,4-difluoroanilino]-3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CCOC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)N3C(COC3=O)C4=CC=CC=C4)N=[N+]=[N-]

DOS

IR

Vibrations