Molecule

ID:667

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₃
Molecular Mass
230.25916
Exact Mass
230.09429431
Charge
0
InChI
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKey
CMWTZPSULFXXJA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C
Isomeric Smiles
O(c1cc2c(cc(C(C)C(=O)O)cc2)cc1)C
Calculated Properties
JChem
Acid pKa
4.1903534
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6579665
LogD (pH = 7.4)
-0.054211214
Log P
2.985786
Molar Refractivity
64.8535
Polarizability
26.3861
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.29
LOG S
-3.65
Solubility (Water)
5.11e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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