Molecule

ID:3704

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
InChIKey
WWYDYZMNFQIYPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)C(=O)O
Isomeric Smiles
c1ccc(cc1)C(C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4926815
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5970712
LogD (pH = 7.4)
-3.1868172
Log P
1.345673
Molar Refractivity
43.6573
Polarizability
16.95097
Polar Surface Area
74.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.32
LOG S
-1.57
Solubility (Water)
4.84e+00 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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