Geometry & MOs

Info

ID:

320976

PubChem CID:

126664322

Reduced:

ClFSO4N6C31H38 (1)

Stoich.:

ABCD4E6F31G38 (1)

Weight, g/mol:

646.250431

ΔHf, kcal/mol:

-130.49

Dipole, Da:

7.6

IP(EA), eV:

 -9.09(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoropyridin-3-yl]-3-(6-propan-2-yloxypyridin-3-yl)propanamide

Drug info:

PubChemData

Smile

CC(C)OC1=NC=C(C=C1)[C@@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)F)N

DOS

IR

Vibrations