Molecule

ID:17458

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₂
Molecular Mass
242.27316
Exact Mass
242.1055277
Charge
0
InChI
InChI=1S/C14H14N2O2/c1-10-8-11(14(17)18)5-6-13(10)16-9-12-4-2-3-7-15-12/h2-8,16H,9H2,1H3,(H,17,18)
InChIKey
WJQSUUZGSQJEQV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(ccc1NCc1ccccn1)C(=O)O
Isomeric Smiles
c1(c(cc(cc1)C(=O)O)C)NCc1ccccn1
Calculated Properties
JChem
Acid pKa
4.7961802
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3483844
LogD (pH = 7.4)
-0.41652134
Log P
1.8513359
Molar Refractivity
70.4827
Polarizability
26.08859
Polar Surface Area
62.22
Rotatable Bonds
4
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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