Geometry & MOs

Info

ID:

184909

PubChem CID:

77227717

Reduced:

ClN5O7C44H51 (1)

Stoich.:

AB5C7D44E51 (1)

Weight, g/mol:

443.170588

ΔHf, kcal/mol:

-172.68

Dipole, Da:

9.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.826484

Charge, e:

 0

Chem-info

IUPAC name:

4-[1-[3-[(2-methoxypyrimidine-5-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC(=C(C=C1CNCC(C2=CC=C(C3=NC(=O)C=CC23)O)O)Cl)NC(=O)CCCC4=CC(=C(C=C4)C5=CC=CC=C5)NC(=O)OC6CC[N+](CC6)(C)C

DOS

IR

Vibrations