Geometry & MOs

Info

ID:

435767

PubChem CID:

135192367

Reduced:

ClF3O3N6H30C33 (1)

Stoich.:

AB3C3D6E30F33 (1)

Weight, g/mol:

744.11105

ΔHf, kcal/mol:

-170.38

Dipole, Da:

6.71

IP(EA), eV:

 -8.86(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,3E)-10-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chloropyridin-3-yl]-5-bromo-6-oxopyrimidin-1-yl]-3-(aminomethylidene)-2-(difluoromethylimino)-6-methyl-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)C5=CC(=CC=C5)OC(F)(F)F

DOS

IR

Vibrations