Molecule

ID:4201

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₄
Molecular Mass
204.17882
Exact Mass
204.04225874
Charge
0
InChI
InChI=1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)
InChIKey
QMWOUSYSNFCKAZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)cc(c(c2)O)C(=O)O
Isomeric Smiles
OC(=O)c1c(O)cc2ccc(O)cc2c1
Calculated Properties
JChem
Acid pKa
2.6910474
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.070809305
LogD (pH = 7.4)
-0.84022063
Log P
2.6631749
Molar Refractivity
53.7262
Polarizability
21.36345
Polar Surface Area
77.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.38
LOG S
-2.62
Solubility (Water)
4.90e-01 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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