Molecule

ID:1508

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₅
Molecular Mass
259.21426
Exact Mass
259.04807239
Charge
0
InChI
InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
InChIKey
DQBLKSRRWDWNKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O
Isomeric Smiles
c1cc2c(cc1)cc(c(c2)NC(=O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4821773
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.416362
LogD (pH = 7.4)
-4.4254465
Log P
2.46761
Molar Refractivity
66.4223
Polarizability
25.584583
Polar Surface Area
103.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.21
LOG S
-3.52
Solubility (Water)
7.78e-02 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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