Geometry & MOs

Info

ID:

435835

PubChem CID:

135192541

Reduced:

Cl2O2N11H29C30 (1)

Stoich.:

A2B2C11D29E30 (1)

Weight, g/mol:

645.188275

ΔHf, kcal/mol:

110.58

Dipole, Da:

2.01

IP(EA), eV:

 -8.43(-1.04)

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]-4-(1H-imidazol-5-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C4=CC=NN4)NC1=O)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations