Molecule

ID:17648

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₂
Molecular Mass
220.22788
Exact Mass
220.09602564
Charge
0
InChI
InChI=1S/C10H12N4O2/c1-5-9(6(2)14(3)13-5)7-4-8(10(15)16)12-11-7/h4H,1-3H3,(H,11,12)(H,15,16)
InChIKey
VVLHPIDKUGTZRK-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1c1n[nH]c(c1)C(=O)O)C)C
Isomeric Smiles
c1(c2cc([nH]n2)C(=O)O)c(n(nc1C)C)C
Calculated Properties
JChem
Acid pKa
3.5817583
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3601029
LogD (pH = 7.4)
-2.7324686
Log P
0.28033274
Molar Refractivity
70.2879
Polarizability
22.541956
Polar Surface Area
83.8
Rotatable Bonds
2
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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