Geometry & MOs

Info

ID:

435800

PubChem CID:

135192457

Reduced:

ClO2N5C13H14 (1)

Stoich.:

AB2C5D13E14 (1)

Weight, g/mol:

558.175786

ΔHf, kcal/mol:

-0.19

Dipole, Da:

9.84

IP(EA), eV:

 -8.89(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-(aminomethylidene)-10-[4-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-6-methyl-2-methylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)C2=CC(=O)N=CN2)N(/C=C(/CO)\N)N

DOS

IR

Vibrations