Geometry & MOs

Info

ID:

16989

PubChem CID:

481759

Reduced:

ClFSO2N4H18C26 (1)

Stoich.:

ABCD2E4F18G26 (1)

Weight, g/mol:

504.082303

ΔHf, kcal/mol:

7.93

Dipole, Da:

3.98

IP(EA), eV:

 -8.89(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-amino-15-(4-chlorophenyl)-9-(4-fluorophenyl)-7-oxo-12-oxa-17-thia-2,10-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),13-tetraene-14-carbonitrile

Drug info:

PubChemData

Smile

C1CC2=C(C(N3C4=C(C(C(=C(O4)N)C#N)C5=CC=C(C=C5)Cl)SC3=N2)C6=CC=C(C=C6)F)C(=O)C1

DOS

IR

Vibrations