Molecule

ID:25142

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-17-8-5-6-9-10(7-8)14-11(13-9)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKey
AARADTVSJJIALE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc([nH]2)CCCC(=O)O
Isomeric Smiles
n1c([nH]c2c1cc(cc2)OC)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0414524
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.088398546
LogD (pH = 7.4)
-1.3861408
Log P
0.013517275
Molar Refractivity
61.3667
Polarizability
25.034723
Polar Surface Area
75.21
Rotatable Bonds
5
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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