Geometry & MOs

Info

ID:

435795

PubChem CID:

135192437

Reduced:

ClF2O4N9H28C31 (1)

Stoich.:

AB2C4D9E28F31 (1)

Weight, g/mol:

653.207735

ΔHf, kcal/mol:

-106.12

Dipole, Da:

4.02

IP(EA), eV:

 -9.16(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (9R,13S)-13-[4-[2-[amino-[(Z)-2-amino-3,3-difluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),4,6,14,16-pentaene-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CC(=O)O)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)C(F)F

DOS

IR

Vibrations