Molecule

ID:30036

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₂
Molecular Mass
206.2013
Exact Mass
206.08037558
Charge
0
InChI
InChI=1S/C9H10N4O2/c1-5-3-6(2)13-9(10-5)11-7(12-13)4-8(14)15/h3H,4H2,1-2H3,(H,14,15)
InChIKey
PFEYZNRDVANGLJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc2n1nc(n2)CC(=O)O
Isomeric Smiles
c12n(nc(n1)CC(=O)O)c(cc(n2)C)C
Calculated Properties
JChem
Acid pKa
3.576658
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.82507235
LogD (pH = 7.4)
-2.296591
Log P
1.0942626
Molar Refractivity
64.3146
Polarizability
19.339275
Polar Surface Area
80.38
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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