Geometry & MOs

Info

ID:

435828

PubChem CID:

135192523

Reduced:

FCl2O2N9C28H28 (1)

Stoich.:

AB2C2D9E28F28 (1)

Weight, g/mol:

614.206926

ΔHf, kcal/mol:

6.13

Dipole, Da:

4.88

IP(EA), eV:

 -8.7(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-chloro-3-fluoro-2-[6-oxo-1-[(1E,9R,13S)-3,9,17-trimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1,4,6,14(18)-tetraen-13-yl]pyrimidin-4-yl]phenyl]triazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1C(CCC(C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(\N)/Cl)N)F

DOS

IR

Vibrations