Geometry & MOs

Info

ID:

325916

PubChem CID:

126685548

Reduced:

ClSF4N4O6C34H41 (1)

Stoich.:

ABC4D4E6F34G41 (1)

Weight, g/mol:

637.274562

ΔHf, kcal/mol:

-413.24

Dipole, Da:

7.93

IP(EA), eV:

 -9.2(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2S)-1-propylsulfonylpiperazin-2-yl]ethyl]pyridin-3-yl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC(=O)N[C@@H]([C@H](C1CCOC(C1)CC(F)(F)F)C2=CC=C(C=C2)Cl)C(=O)NC3=C(C(=CC=C3)F)CCC4CNC(CCCS(=O)(=O)N4)C#C

DOS

IR

Vibrations