Geometry & MOs

Info

ID:

435804

PubChem CID:

135192468

Reduced:

O2Cl3N9C28H28 (1)

Stoich.:

A2B3C9D28E28 (1)

Weight, g/mol:

658.208676

ΔHf, kcal/mol:

52.16

Dipole, Da:

0.54

IP(EA), eV:

 -8.77(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(aminomethylidene)-6-methyl-2-pyridin-3-ylimino-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=C(C4=O)Cl)C5=C(C=CC(=C5)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations