Geometry & MOs

Info

ID:

435780

PubChem CID:

135192386

Reduced:

ClNOC16H16 (1)

Stoich.:

ABCD16E16 (1)

Weight, g/mol:

684.12111

ΔHf, kcal/mol:

-13.51

Dipole, Da:

3.75

IP(EA), eV:

 -9.5(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(E)-2-amino-2-bromoethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-3-(trihydroxymethyl)-3,4,7-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)C(=O)N(C)CC2=CC=CC=C2

DOS

IR

Vibrations