Molecule

ID:31592

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c11-9(12)8-6-4-2-1-3-5-7(6)13-10-8/h1-5H2,(H,11,12)
InChIKey
IOXIIOUTRNRNQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc2c1CCCCC2
Isomeric Smiles
c1(noc2c1CCCCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8947923
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.43142495
LogD (pH = 7.4)
-1.1741334
Log P
2.042141
Molar Refractivity
46.4989
Polarizability
17.072453
Polar Surface Area
63.33
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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