Geometry & MOs

Info

ID:

320961

PubChem CID:

126664300

Reduced:

SF2N4O5C30H40 (1)

Stoich.:

AB2C4D5E30F40 (1)

Weight, g/mol:

620.244425

ΔHf, kcal/mol:

-256.73

Dipole, Da:

8.12

IP(EA), eV:

 -8.47(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.2]undecan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide

Drug info:

PubChemData

Smile

C1C[C@@H]([C@H](C1)NC(=O)[C@H](C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)NC(=O)O)CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O

DOS

IR

Vibrations