Molecule

ID:10909

General Information
Structure
Molecular Formula
C₁₂H₁₀N₂O₄
Molecular Mass
246.2188
Exact Mass
246.06405681
Charge
0
InChI
InChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKey
ORKDEZMAVOKLOJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1)c1ccc2c(c1)OCCO2
Isomeric Smiles
c1(cc([nH]n1)C(=O)O)c1cc2c(cc1)OCCO2
Calculated Properties
Provided by Enamine
CLogP
2.49
H Donor
2
Polar Surface Area
84.44
Rotatable Bonds
2
JChem
Log P
1.40
LogD (pH = 7.4)
-2.05
LogD (pH = 5.5)
-0.91
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Polar Surface Area
84.44
Molar Refractivity
62
Polarizability
24.27
Acid pKa
3.17
Lipinski's Rule of Five
true
LOG S
-3.30
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
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References
Bioactivity
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