Molecule

ID:31323

General Information
Structure
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c1-17-8-9(7-15-17)13-6-11(14(18)19)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,18,19)
InChIKey
WWDZZNBSTJUJFC-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
c1(c2nc3c(c(c2)C(=O)O)cccc3)cn(nc1)C
Calculated Properties
Provided by Enamine
CLogP
2.48
H Donor
1
Polar Surface Area
68.01
Rotatable Bonds
2
JChem
Log P
2.13
LogD (pH = 7.4)
-1.11
LogD (pH = 5.5)
0.32
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Polar Surface Area
68.01
Molar Refractivity
80
Polarizability
26.36
Acid pKa
3.56
Lipinski's Rule of Five
true
LOG S
-2.52
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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