Molecule

ID:1886

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈O₄
Molecular Mass
192.16812
Exact Mass
192.04225874
Charge
0
InChI
InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
InChIKey
HAEJSGLKJYIYTB-ZZXKWVIFSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)C(=O)O
Isomeric Smiles
c1(ccc(cc1)C(=O)O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.5152228
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4414933
LogD (pH = 7.4)
-4.607595
Log P
1.7936692
Molar Refractivity
50.3161
Polarizability
18.569054
Polar Surface Area
74.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.77
LOG S
-2.93
Solubility (Water)
2.24e-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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