Geometry & MOs

Info

ID:

325887

PubChem CID:

126685443

Reduced:

ClFSN4O5C32H44 (1)

Stoich.:

ABCD4E5F32G44 (1)

Weight, g/mol:

638.230525

ΔHf, kcal/mol:

-278.95

Dipole, Da:

10.73

IP(EA), eV:

 -8.71(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-amino-3-(4-chlorophenyl)-3-(4,4-difluorocyclohexyl)-N-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluorophenyl]propanamide

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CN(C4CCCS(=O)(=O)N3C4)C(=O)OC(C)(C)C)N

DOS

IR

Vibrations