Geometry & MOs

Info

ID:

440875

PubChem CID:

135231971

Reduced:

ClOSN3C22H22 (1)

Stoich.:

ABCD3E22F22 (1)

Weight, g/mol:

709.442787

ΔHf, kcal/mol:

47.54

Dipole, Da:

3.19

IP(EA), eV:

 -8.33(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]ethyl]-2-formyl-N-methylbenzamide

Drug info:

PubChemData

Smile

CC#CC1=CC2=C(C=C1)SC(=C2C)/C=C(\C(=C)[C@@]3(CC(=O)N(C(=N3)N)C)C)/Cl

DOS

IR

Vibrations