Molecule

ID:69079

General Information
Structure
Molecular Formula
C₁₂H₉NO₃
Molecular Mass
215.20476
Exact Mass
215.05824315
Charge
0
InChI
InChI=1S/C12H9NO3/c14-12(15)9-3-5-10(6-4-9)16-11-2-1-7-13-8-11/h1-8H,(H,14,15)
InChIKey
JZHQITAPTQQMIF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Oc1cccnc1
Isomeric Smiles
C(=O)(c1ccc(cc1)Oc1cnccc1)O
Calculated Properties
JChem
Acid pKa
4.119224
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.68803704
LogD (pH = 7.4)
-1.0147842
Log P
1.2162975
Molar Refractivity
57.3981
Polarizability
22.089653
Polar Surface Area
59.42
Rotatable Bonds
3
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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