Molecule

ID:3631

General Information
Structure
Molecular Formula
C₁₁H₈N₂O₅
Molecular Mass
248.19162
Exact Mass
248.04332137
Charge
0
InChI
InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)
InChIKey
AHWMERGBWWROMM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1cc2[nH]ccc2cc1C(=O)O
Isomeric Smiles
c12cc(c(cc1cc[nH]2)C(=O)O)NC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3852303
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.4140656
LogD (pH = 7.4)
-5.3281436
Log P
1.5768952
Molar Refractivity
61.0586
Polarizability
23.340717
Polar Surface Area
119.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.67
LOG S
-3.19
Solubility (Water)
1.60e-01 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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