Geometry & MOs

Info

ID:

228455

PubChem CID:

87564566

Reduced:

N3O5C17H21 (1)

Stoich.:

A3B5C17D21 (1)

Weight, g/mol:

530.227768

ΔHf, kcal/mol:

-127.87

Dipole, Da:

11.31

IP(EA), eV:

 -8.88(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CN=C(C(=C1NC2=C(C(=O)C2=O)N[C@@H](C)C(C)C)OC)C(=O)O

DOS

IR

Vibrations