Geometry & MOs

Info

ID:

223779

PubChem CID:

85335559

Reduced:

N2F3O6C28H32 (1)

Stoich.:

A2B3C6D28E32 (1)

Weight, g/mol:

553.281281

ΔHf, kcal/mol:

-307.24

Dipole, Da:

22.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.880647

Charge, e:

 0

Chem-info

IUPAC name:

N-(3-fluorophenyl)-2-[5-[[7-[3-[2-hydroxyethyl(prop-2-enyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]pyrazolidin-3-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=CC=C2)[N+](C)(C)C)CCOC3=CC4=C(C=C3)C(CC4)CC(=O)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations