Molecule

ID:18595

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₃
Molecular Mass
234.2114
Exact Mass
234.0752902
Charge
0
InChI
InChI=1S/C10H10N4O3/c1-17-8-4-2-3-7(5-8)10-11-13-14(12-10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKey
GNGONLZPSUVJAK-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nnn(n1)CC(=O)O
Isomeric Smiles
n1n(nnc1c1cc(OC)ccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.318401
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.6490344
LogD (pH = 7.4)
-1.95058
Log P
1.5188159
Molar Refractivity
81.184
Polarizability
22.44857
Polar Surface Area
90.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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