Geometry & MOs

Info

ID:

435796

PubChem CID:

135192440

Reduced:

ClF2O4N9C30H30 (1)

Stoich.:

AB2C4D9E30F30 (1)

Weight, g/mol:

647.156306

ΔHf, kcal/mol:

-100.32

Dipole, Da:

2.75

IP(EA), eV:

 -8.46(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-3-yl]acetic acid

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)N3C(=NC1=O)C=C(N3)C(=O)OC)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C(F)F)\N)N

DOS

IR

Vibrations