Molecule

ID:5658

General Information
Structure
Molecular Formula
C₁₆H₁₄N₂O₃
Molecular Mass
282.29396
Exact Mass
282.10044232
Charge
0
InChI
InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)
InChIKey
XZWFHJUEAVOHHG-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)CCOc1ccc(cc1)c1ccc(cc1)C#N
Isomeric Smiles
c1(ccc(cc1)c1ccc(cc1)OCCC(=O)NO)C#N
Calculated Properties
JChem
Acid pKa
8.883173
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.223589
LogD (pH = 7.4)
2.209788
Log P
2.2237678
Molar Refractivity
77.7498
Polarizability
31.12717
Polar Surface Area
82.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-4.37
Solubility (Water)
1.20e-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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