Geometry & MOs

Info

ID:

435786

PubChem CID:

135192403

Reduced:

ClO2N7C28H28 (1)

Stoich.:

AB2C7D28E28 (1)

Weight, g/mol:

671.173847

ΔHf, kcal/mol:

91.75

Dipole, Da:

4.2

IP(EA), eV:

 -8.37(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-8-oxo-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaene-16-carboxamide

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)CC#N

DOS

IR

Vibrations