Molecule

ID:2226

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
InChIKey
VOXXWSYKYCBWHO-QMMMGPOBSA-N
Canonic Smiles
O[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
O[C@H](C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.020981
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.30485204
LogD (pH = 7.4)
-1.9624155
Log P
1.1844969
Molar Refractivity
43.4588
Polarizability
16.998539
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.84
LOG S
-1.23
Solubility (Water)
9.80e+00 g/l
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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