Geometry & MOs

Info

ID:

446486

PubChem CID:

135275335

Reduced:

N3O5H27C33 (1)

Stoich.:

A3B5C27D33 (1)

Weight, g/mol:

524.264822

ΔHf, kcal/mol:

86.63

Dipole, Da:

5.31

IP(EA), eV:

 -8.84(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[4-[[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]amino]-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1C\2(/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C(=O)/C2=C/C4=CC=C(C=C4)[N+](=O)[O-])CCN(C1)CC5=CC=CC6=CC=CC=C56

DOS

IR

Vibrations