Molecule

ID:3708

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₅
Molecular Mass
236.18092
Exact Mass
236.04332137
Charge
0
InChI
InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
InChIKey
UTRLJOWPWILGSB-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
Isomeric Smiles
O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.8227523
LogD (pH = 7.4)
-0.8227523
Log P
-0.8227523
Molar Refractivity
55.1897
Polarizability
20.685703
Polar Surface Area
83.99
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.45
LOG S
-1.35
Solubility (Water)
1.04e+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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