Geometry & MOs

Info

ID:

435797

PubChem CID:

135192448

Reduced:

Cl2O4N9H27C30 (1)

Stoich.:

A2B4C9D27E30 (1)

Weight, g/mol:

615.147633

ΔHf, kcal/mol:

-6.14

Dipole, Da:

4.41

IP(EA), eV:

 -9.04(-1.5)

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]-3-(difluoromethyl)-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]1CCCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CC(=O)O)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

DOS

IR

Vibrations