Molecule

ID:1437

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1
InChIKey
HGNFDPZASRDVLL-SSDOTTSWSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccccc1O)C
Isomeric Smiles
O=C([C@@H](Cc1ccccc1O)C)O
Calculated Properties
JChem
Acid pKa
4.279917
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0515646
LogD (pH = 7.4)
-0.6871267
Log P
2.2949836
Molar Refractivity
48.522
Polarizability
18.817972
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.65
LOG S
-1.96
Solubility (Water)
1.97e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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