Geometry & MOs

Info

ID:

436412

PubChem CID:

135200494

Reduced:

FCl2O4N6H19C23 (1)

Stoich.:

AB2C4D6E19F23 (1)

Weight, g/mol:

631.22447

ΔHf, kcal/mol:

-75.42

Dipole, Da:

8.88

IP(EA), eV:

 -10.39(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-[5-chloro-2-[4-(trimethyl-lambda4-sulfanyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CCC1=C(C(=CC(=C1)Cl)CC(C)C2=C(C=CC(=C2F)Cl)N3C=C(N=N3)C(=O)O)N4C=C(N=N4)C(=O)O

DOS

IR

Vibrations