Geometry & MOs

Info

ID:

436413

PubChem CID:

135200496

Reduced:

ClSO2N9C31H34 (1)

Stoich.:

ABC2D9E31F34 (1)

Weight, g/mol:

642.134722

ΔHf, kcal/mol:

112.24

Dipole, Da:

6.58

IP(EA), eV:

 -7.49(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(1E,9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-15-oxo-3,4,7-triaza-15-azoniatricyclo[12.3.1.02,6]octadeca-1,5,14(18),16-tetraen-8-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)S(C)(C)C

DOS

IR

Vibrations