Geometry & MOs

Info

ID:

187392

PubChem CID:

77568452

Reduced:

ClFO3N5C36H41 (1)

Stoich.:

ABC3D5E36F41 (1)

Weight, g/mol:

530.227768

ΔHf, kcal/mol:

-130.69

Dipole, Da:

4.05

IP(EA), eV:

 -8.59(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(5-carboxypentan-2-yl)-4-[[2-[6-oxo-3-(1H-pyrazol-4-yl)cyclohexa-2,4-dien-1-ylidene]-4aH-quinazolin-4-yl]amino]pyrrolidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1(CCC(N1C(=O)OC(C)(C)C)C(C2=CC(=C(C=C2)Cl)F)C(=O)N3CCN(CC3)C4=C5C=CNC5=NC=C4C6=CC=CC=C6)C

DOS

IR

Vibrations