Molecule

ID:5308

General Information
Structure
Molecular Formula
C₁₅H₁₄N₂O₃
Molecular Mass
270.28326
Exact Mass
270.10044232
Charge
0
InChI
InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
InChIKey
ZMDQWZFZPGJFPM-WUKNDPDISA-N
Canonic Smiles
OC(=O)c1ccccc1/N=N/c1cc(C)c(c(c1)C)O
Isomeric Smiles
c1(c(cccc1)C(=O)O)/N=N/c1cc(c(c(c1)C)O)C
Calculated Properties
JChem
Acid pKa
3.3617158
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.6347778
LogD (pH = 7.4)
1.3398402
Log P
4.7599998
Molar Refractivity
79.6965
Polarizability
28.035284
Polar Surface Area
82.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.87
LOG S
-3.85
Solubility (Water)
3.86e-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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