Molecule

ID:17858

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₂
Molecular Mass
220.22788
Exact Mass
220.09602564
Charge
0
InChI
InChI=1S/C10H12N4O2/c1-10(2,3)7-4-6(8(15)16)13-9-11-5-12-14(7)9/h4-5H,1-3H3,(H,15,16)
InChIKey
PRAOSNPWIAYNEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2ncnn2c(c1)C(C)(C)C
Isomeric Smiles
n12c(cc(nc1ncn2)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2608569
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.4990329
LogD (pH = 7.4)
-1.7130877
Log P
1.7210432
Molar Refractivity
69.0325
Polarizability
21.221733
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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