Geometry & MOs

Info

ID:

435833

PubChem CID:

135192532

Reduced:

ClO2N8H35C36 (1)

Stoich.:

AB2C8D35E36 (1)

Weight, g/mol:

629.163283

ΔHf, kcal/mol:

76.12

Dipole, Da:

5.79

IP(EA), eV:

 -8.54(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[6-[amino-[(E)-2-amino-2-chloroethenyl]amino]-3-chloro-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-fluoro-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

CC1CCCC(C2=NC=CC(=C2)C(=NC)/C(=C\N)/NC1=O)N3C=NC(=CC3=O)C4=C(C=CC(=C4)Cl)C5=CN(N=C5)CC6=CC=CC=C6

DOS

IR

Vibrations