Molecule

ID:5808

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₃
Molecular Mass
256.25668
Exact Mass
256.08479225
Charge
0
InChI
InChI=1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+
InChIKey
SBSCJWJICRGLIV-FOCLMDBBSA-N
Canonic Smiles
OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C)O
Isomeric Smiles
c1(c(cccc1)C(=O)O)/N=N/c1cc(c(cc1)O)C
Calculated Properties
JChem
Acid pKa
3.3616507
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.121327
LogD (pH = 7.4)
0.81643873
Log P
4.2465787
Molar Refractivity
74.6553
Polarizability
26.273409
Polar Surface Area
82.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-3.64
Solubility (Water)
5.92e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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