Molecule

ID:23784

General Information
Structure
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-8(11)6-2-3-7(5-10)9-4-6/h2-4,10H,5H2,1H3
InChIKey
QVLONHSXRWCCAE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1)CO
Isomeric Smiles
c1(C(=O)OC)cnc(cc1)CO
Calculated Properties
JChem
Acid pKa
14.086111
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.07228873
LogD (pH = 7.4)
0.07316125
Log P
0.07317247
Molar Refractivity
42.2201
Polarizability
16.353058
Polar Surface Area
59.42
Rotatable Bonds
3
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
References
Bioactivity
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