Molecule

ID:39817

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h6-8,13H,1-5H2,(H,15,16)
InChIKey
VNNJHOPOSWRBEL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c[nH]c(c1)C(=O)O)C1CCCCC1
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
3.5946565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.40135333
LogD (pH = 7.4)
-1.0429884
Log P
2.3018637
Molar Refractivity
59.5555
Polarizability
22.616186
Polar Surface Area
70.16
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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