Geometry & MOs

Info

ID:

321072

PubChem CID:

126664632

Reduced:

ClFSO4N6C31H40 (1)

Stoich.:

ABCD4E6F31G40 (1)

Weight, g/mol:

651.302132

ΔHf, kcal/mol:

-125.4

Dipole, Da:

6.18

IP(EA), eV:

 -8.44(-0.55)

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-[4-(ethoxymethyl)cyclohexyl]propanamide

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]5CCCS(N4C5)(O)O)N

DOS

IR

Vibrations