Molecule
ID:29852
General Information
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2,10H2,1H3,(H,11,12)
InChIKey
HDUINBMMWMTTLC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1N)C(=O)O
Isomeric Smiles
c1(c(cc(cc1)C(=O)O)N)OCC
Calculated Properties
JChem
Acid pKa
5.0737076
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.41323012
LogD (pH = 7.4)
-1.3224038
Log P
0.86470777
Molar Refractivity
49.2264
Polarizability
18.184868
Polar Surface Area
72.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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