Geometry & MOs

Info

ID:

426223

PubChem CID:

135142787

Reduced:

N5H53C56 (1)

Stoich.:

A5B53C56 (1)

Weight, g/mol:

536.184189

ΔHf, kcal/mol:

220.88

Dipole, Da:

5.5

IP(EA), eV:

 -7.96(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)ethyl]-5-(morpholine-4-carbonyl)-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

C1CC2C3=C(C1)C4=C(C=CCC4)C5=CC=CC=C5N3C(N2)C6CC=C(C=C6)C7=CC=CC(=C7)C8=CC(=CC=C8)C9NC(NC(N9)C1=CC2=CC=CC=C2C=C1)C1=CC=CCC1

DOS

IR

Vibrations