Geometry & MOs

Info

ID:

425249

PubChem CID:

135125647

Reduced:

ClSF2O2N5C18H18 (1)

Stoich.:

ABC2D2E5F18G18 (1)

Weight, g/mol:

533.169703

ΔHf, kcal/mol:

-81.55

Dipole, Da:

6.2

IP(EA), eV:

 -9.93(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-[3-[(1R,5S,6S)-3-amino-5-(fluoromethyl)-1-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]-5-methylpyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1(C(=NC(CS1(=O)=O)(C)C2=C(N=CC(=C2)C=C(C3=CN=C(C=N3)Cl)F)F)N)C

DOS

IR

Vibrations