Geometry & MOs

Info

ID:

435777

PubChem CID:

135192382

Reduced:

ClOSN4H11C12 (1)

Stoich.:

ABCD4E11F12 (1)

Weight, g/mol:

641.16687

ΔHf, kcal/mol:

32.99

Dipole, Da:

7.17

IP(EA), eV:

 -9.04(-1.33)

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]-9-methyl-3-(trihydroxymethyl)-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

C1=CC(=C(C=C1Cl)C2=CC(=O)N=CN2)/C(=C/SN)/N

DOS

IR

Vibrations