Molecule

ID:12680

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h5,10H,1-4H2,(H,11,12)
InChIKey
NYZDHGPFNPXPCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)CCCC2
Isomeric Smiles
[nH]1c(cc2CCCCc12)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6408827
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.008841499
LogD (pH = 7.4)
-1.4812703
Log P
1.8470619
Molar Refractivity
45.4642
Polarizability
16.868183
Polar Surface Area
53.09
Rotatable Bonds
1
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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