Molecule

ID:17830

General Information
Structure
Molecular Formula
C₁₀H₁₀N₄O₃
Molecular Mass
234.2114
Exact Mass
234.0752902
Charge
0
InChI
InChI=1S/C10H10N4O3/c1-7(10(15)16)17-9-4-2-8(3-5-9)14-6-11-12-13-14/h2-7H,1H3,(H,15,16)
InChIKey
LQXQKXFJECQNIC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1)n1cnnn1)C
Isomeric Smiles
c1(n2cnnn2)ccc(cc1)OC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.220274
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.3584976
LogD (pH = 7.4)
-2.5420644
Log P
0.8997464
Molar Refractivity
60.0346
Polarizability
22.444166
Polar Surface Area
90.13
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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