Geometry & MOs

Info

ID:

325894

PubChem CID:

126685461

Reduced:

SCl2F2N5O5C32H33 (1)

Stoich.:

AB2C2D5E5F32G33 (1)

Weight, g/mol:

656.226919

ΔHf, kcal/mol:

-181.99

Dipole, Da:

13.29

IP(EA), eV:

 -9.49(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(1,1-dioxothian-4-yl)-N-[3-fluoro-2-[2-[(2S)-5-(3-methylsulfonylpropyl)piperazin-2-yl]ethyl]phenyl]propanamide

Drug info:

PubChemData

Smile

COC(=O)N[C@@H]([C@@H](C1=CC(=C(C=C1)Cl)F)C2=CC(=CN=C2)Cl)C(=O)NC3=C(C(=CC=C3)F)CCC4CNC(CCCS(=O)(=O)N4)C#C

DOS

IR

Vibrations