Geometry & MOs

Info

ID:

435757

PubChem CID:

135192347

Reduced:

ClO3N13C34H38 (1)

Stoich.:

AB3C13D34E38 (1)

Weight, g/mol:

655.178933

ΔHf, kcal/mol:

98.09

Dipole, Da:

2.71

IP(EA), eV:

 -8.26(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,3E)-10-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-(aminomethylidene)-2-(difluoromethylimino)-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-13-carbonitrile

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/CON(C6=C(C=CC=N6)N)N)\N)N

DOS

IR

Vibrations