Molecule

ID:1812

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄O₂
Molecular Mass
226.27046
Exact Mass
226.09937969
Charge
0
InChI
InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1
InChIKey
JALUUBQFLPUJMY-NSHDSACASA-N
Canonic Smiles
OC(=O)[C@H](c1ccc(cc1)c1ccccc1)C
Isomeric Smiles
c1cc([C@@H](C(=O)O)C)ccc1c1ccccc1
Calculated Properties
JChem
Acid pKa
4.7122602
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9486625
LogD (pH = 7.4)
1.1709902
Log P
3.8012056
Molar Refractivity
67.0763
Polarizability
27.360498
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.38
LOG S
-3.9
Solubility (Water)
2.85e-02 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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