Molecule

ID:10056

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₄
Molecular Mass
257.24144
Exact Mass
257.06880784
Charge
0
InChI
InChI=1S/C14H9NO3.H2O/c16-10-1-2-11-12(9-3-5-15-6-4-9)8-14(17)18-13(11)7-10;/h1-8,16H;1H2
InChIKey
ABTZDRKXDZZFQW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)oc(=O)cc2c1ccncc1.O
Isomeric Smiles
c1c(cc2c(c1)c(cc(=O)o2)c1ccncc1)O.O
Calculated Properties
JChem
Acid pKa
7.712663
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6424794
LogD (pH = 7.4)
1.5236092
Log P
1.6953205
Molar Refractivity
74.9253
Polarizability
24.98876
Polar Surface Area
59.42
Rotatable Bonds
1
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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