Molecule

ID:30608

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₂
Molecular Mass
220.22788
Exact Mass
220.09602564
Charge
0
InChI
InChI=1S/C10H12N4O2/c1-6-8(3-4-9(15)16)7(2)14-10(13-6)11-5-12-14/h5H,3-4H2,1-2H3,(H,15,16)
InChIKey
NWSSSDXVQWXROX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1C)ncn2
Isomeric Smiles
c12n(c(c(c(n1)C)CCC(=O)O)C)ncn2
Calculated Properties
JChem
Acid pKa
3.7988327
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0776534
LogD (pH = 7.4)
-2.6371784
Log P
0.625801
Molar Refractivity
69.2547
Polarizability
21.161493
Polar Surface Area
80.38
Rotatable Bonds
3
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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