Geometry & MOs

Info

ID:

188530

PubChem CID:

77728898

Reduced:

FSO3N4C17H17 (2)

Stoich.:

ABC3D4E17F17 (2)

Weight, g/mol:

389.173942

ΔHf, kcal/mol:

-78.17

Dipole, Da:

5.06

IP(EA), eV:

 -8.95(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-amino-6-[3-(hydroxymethyl)phenyl]-1,3-diazinan-4-ylidene]-4-(4-hydroxyphenyl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1CSCC=C1C2=C(C=C(C=C2)N3CC(OC3=O)CN4C=CN=N4)F.C1CS(=O)(=O)CC=C1C2=C(C=C(C=C2)N3CC(OC3=O)CN4C=CN=N4)F

DOS

IR

Vibrations