Geometry & MOs

Info

ID:

435801

PubChem CID:

135192458

Reduced:

ClO2F3N6H26C27 (1)

Stoich.:

AB2C3D6E26F27 (1)

Weight, g/mol:

659.239177

ΔHf, kcal/mol:

-143.17

Dipole, Da:

4.51

IP(EA), eV:

 -9.03(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-methoxyphenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-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

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4F)Cl)C(F)F

DOS

IR

Vibrations