Molecule

ID:118002

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
InChIKey
GXUAKXUIILGDKW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(C(=O)O)N
Isomeric Smiles
C(=O)(C(c1ccc(cc1)OC)N)O
Calculated Properties
JChem
Acid pKa
1.8469644
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6307771
LogD (pH = 7.4)
-1.6451279
Log P
-1.6308222
Molar Refractivity
46.8245
Polarizability
18.578379
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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