Geometry & MOs

Info

ID:

228231

PubChem CID:

87563706

Reduced:

BrNSO3H10C12 (1)

Stoich.:

ABCD3E10F12 (1)

Weight, g/mol:

700.239395

ΔHf, kcal/mol:

-58.35

Dipole, Da:

2.77

IP(EA), eV:

 -8.95(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-morpholin-4-yl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-1H-pyrido[3,2-d]pyrimidine-6-carbonyl] 4-(3-methoxyphenyl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

COC1=C(N=C(C=C1C(=O)OC)C2=CC=CS2)Br

DOS

IR

Vibrations