Geometry & MOs

Info

ID:

435813

PubChem CID:

135192492

Reduced:

ClO4N8C32H33 (1)

Stoich.:

AB4C8D32E33 (1)

Weight, g/mol:

595.197777

ΔHf, kcal/mol:

-45.86

Dipole, Da:

7.13

IP(EA), eV:

 -8.75(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[6-[[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]methyl]pyridin-2-yl]-1-methylpyrazol-4-yl]-2-methylpentanamide

Drug info:

PubChemData

Smile

CCOC(=O)/C(=C/N)/C=NC1=C(C=C(C=C1)Cl)C2=CC(=O)N(C=N2)C3CCCC(C(=O)NC4=C(C5=CC3=NC=C5)N(N=C4)C)C

DOS

IR

Vibrations