Geometry & MOs

Info

ID:

435756

PubChem CID:

135192346

Reduced:

ClO3N10C28H31 (1)

Stoich.:

AB3C10D28E31 (1)

Weight, g/mol:

711.29091

ΔHf, kcal/mol:

30.11

Dipole, Da:

5.12

IP(EA), eV:

 -8.58(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3-[amino-(3-aminopyridin-2-yl)amino]oxyprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CCO)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=N\N)N

DOS

IR

Vibrations