Molecule

ID:17445

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₃
Molecular Mass
220.18482
Exact Mass
220.05964014
Charge
0
InChI
InChI=1S/C9H8N4O3/c14-7-4-2-1-3-5(4)10-9-11-6(8(15)16)12-13(7)9/h1-3H2,(H,15,16)(H,10,11,12)
InChIKey
YFPYNCCLYLTRKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2n(n1)c(=O)c1c([nH]2)CCC1
Isomeric Smiles
c12n(c(=O)c3c([nH]1)CCC3)nc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7890236
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.45283878
LogD (pH = 7.4)
-2.039473
Log P
1.260822
Molar Refractivity
56.0361
Polarizability
19.34515
Polar Surface Area
97.11
Rotatable Bonds
1
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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