Geometry & MOs

Info

ID:

320992

PubChem CID:

126664368

Reduced:

ClFSN4O6C32H44 (1)

Stoich.:

ABCD4E6F32G44 (1)

Weight, g/mol:

674.186529

ΔHf, kcal/mol:

-276.51

Dipole, Da:

4.66

IP(EA), eV:

 -8.94(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-2-amino-3-(4-chloro-3-fluorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC(C[C@@H](O1)C)[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)NC(=O)O

DOS

IR

Vibrations