Molecule
ID:121239
General Information
Molecular Formula
C₉H₁₀N₄O₃
Molecular Mass
222.2007
Exact Mass
222.0752902
Charge
0
InChI
InChI=1S/C9H10N4O3/c1-5-6(2-3-7(14)15)8(16)9-11-10-4-13(9)12-5/h4,16H,2-3H2,1H3,(H,14,15)
InChIKey
PEPIJPXPEKSLTB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nn2c(c1O)nnc2
Isomeric Smiles
c12n(nc(c(c1O)CCC(=O)O)C)cnn2
Calculated Properties
JChem
Acid pKa
3.403753
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.4864502
LogD (pH = 7.4)
-3.977672
Log P
-0.39735723
Molar Refractivity
66.4708
Polarizability
20.086712
Polar Surface Area
100.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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