Molecule

ID:116836

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
InChIKey
DQSACLYOIBPCJU-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C(C(=O)O)N
Isomeric Smiles
c1(C(C(=O)O)N)c(OC)cccc1
Calculated Properties
JChem
Acid pKa
1.8618942
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6294556
LogD (pH = 7.4)
-1.6732816
Log P
-1.6292297
Molar Refractivity
46.8245
Polarizability
18.57868
Polar Surface Area
72.55
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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