Molecule

ID:31307

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃
Molecular Mass
269.25544
Exact Mass
269.08004123
Charge
0
InChI
InChI=1S/C14H11N3O3/c1-20-10-4-2-9(3-5-10)12-6-7-15-13-11(14(18)19)8-16-17(12)13/h2-8H,1H3,(H,18,19)
InChIKey
MFLRCDKBPXHRHW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccnc2n1ncc2C(=O)O
Isomeric Smiles
n12c(c(cn1)C(=O)O)nccc2c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.4673977
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.3042841
LogD (pH = 7.4)
-1.665166
Log P
1.7201108
Molar Refractivity
82.5067
Polarizability
28.185574
Polar Surface Area
76.72
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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