Molecule

ID:16922

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-9-6-10(2)15(14-9)8-11-4-3-5-12(7-11)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
WWFUQDPIXVPKQB-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)O
Isomeric Smiles
n1(Cc2cc(ccc2)C(=O)O)nc(cc1C)C
Calculated Properties
JChem
Acid pKa
4.107534
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.63144463
LogD (pH = 7.4)
-1.0270071
Log P
1.7475386
Molar Refractivity
76.5714
Polarizability
24.341217
Polar Surface Area
55.12
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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