Geometry & MOs

Info

ID:

321003

PubChem CID:

126664394

Reduced:

FSN4O4C30H49 (1)

Stoich.:

ABC4D4E30F49 (1)

Weight, g/mol:

636.291233

ΔHf, kcal/mol:

-217.98

Dipole, Da:

4.15

IP(EA), eV:

 -8.36(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC(C[C@@H](O1)C)[C@H](C2=CC=C(C=C2)F)[C@@H](C(=O)N[C@H]3CCC[C@@H]3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)N

DOS

IR

Vibrations