Molecule

ID:33760

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c1-7-11-4-5-12(7)6-8-2-3-9(15-8)10(13)14/h2-5H,6H2,1H3,(H,13,14)
InChIKey
GQNJZXWAYAGYQI-UHFFFAOYSA-N
Canonic Smiles
Cc1nccn1Cc1ccc(o1)C(=O)O
Isomeric Smiles
n1(c(ncc1)C)Cc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1448276
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7447028
LogD (pH = 7.4)
-1.0911084
Log P
-0.7372426
Molar Refractivity
52.4874
Polarizability
19.548244
Polar Surface Area
68.26
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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