Molecule

ID:5677

General Information
Structure
Molecular Formula
C₁₅H₁₀O₄
Molecular Mass
254.2375
Exact Mass
254.0579088
Charge
0
InChI
InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H
InChIKey
JRVIIPJSVKTPBK-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(c2ccccc2)c2c(o1)c(O)c(cc2)O
Isomeric Smiles
O=c1oc2c(O)c(O)ccc2c(c1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.929431
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.257826
LogD (pH = 7.4)
3.1478856
Log P
3.2594275
Molar Refractivity
79.0631
Polarizability
26.49703
Polar Surface Area
66.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.15
LOG S
-3.49
Solubility (Water)
8.29e-02 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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