Molecule

ID:13622

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,9H2,1H3,(H,11,12)
InChIKey
PYZAJVNHGMYHFW-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(C)c(c(c1)C(=O)O)O
Isomeric Smiles
c1(cc(c(c(c1)C(=O)O)O)C)N
Calculated Properties
JChem
Acid pKa
2.0529935
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.124482006
LogD (pH = 7.4)
-1.00713
Log P
0.20571595
Molar Refractivity
45.0367
Polarizability
16.216349
Polar Surface Area
83.55
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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