Geometry & MOs

Info

ID:

445488

PubChem CID:

135267373

Reduced:

ClSO3F7N9H29C37 (1)

Stoich.:

ABC3D7E9F29G37 (1)

Weight, g/mol:

397.174536

ΔHf, kcal/mol:

-273.65

Dipole, Da:

9.94

IP(EA), eV:

 -8.51(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4R)-4,5-dimethyl-3-oxohexan-2-yl]-2-[(4-methoxyphenyl)-sulfanylmethyl]sulfanyl-N-methylpropanamide

Drug info:

PubChemData

Smile

CN1C2=C(C=CC(=C2C(=N1)NS(=O)(=O)C)Cl)C3=C(N=C(C=C3)C4=NC=CC=N4)[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)CN6C7=C([C@H]8CC[C@H]8C7(F)F)C(=N6)C(F)(F)F

DOS

IR

Vibrations