Molecule

ID:4606

General Information
Structure
Molecular Formula
C₁₀H₈O₄
Molecular Mass
192.16812
Exact Mass
192.04225874
Charge
0
InChI
InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/t10-/m0/s1
InChIKey
LGYIZQLNYONEFJ-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@]1(O)C=Cc2c(O1)cccc2
Isomeric Smiles
OC(=O)[C@@]1(O)Oc2c(C=C1)cccc2
Calculated Properties
JChem
Acid pKa
2.8473983
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7702622
LogD (pH = 7.4)
-1.6612223
Log P
1.8291622
Molar Refractivity
48.7667
Polarizability
18.650272
Polar Surface Area
66.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.92
LOG S
-1.34
Solubility (Water)
8.80e+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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