Geometry & MOs

Info

ID:

336600

PubChem CID:

127255607

Reduced:

ClF2S2O3N5H28C31 (1)

Stoich.:

AB2C2D3E5F28G31 (1)

Weight, g/mol:

414.313395

ΔHf, kcal/mol:

-108.52

Dipole, Da:

3.28

IP(EA), eV:

 -8.73(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Drug info:

PubChemData

Smile

COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=S)NC(=O)CC5=CC=C(C=C5)F)F.Cl

DOS

IR

Vibrations