Molecule

ID:10508

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₃
Molecular Mass
220.18482
Exact Mass
220.05964014
Charge
0
InChI
InChI=1S/C9H8N4O3/c14-8(15)2-1-7-12-9(13-16-7)6-5-10-3-4-11-6/h3-5H,1-2H2,(H,14,15)
InChIKey
DMKXMTRMGQYKFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(n1)c1cnccn1
Isomeric Smiles
o1c(nc(n1)c1nccnc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.807444
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.6215547
LogD (pH = 7.4)
-3.2165437
Log P
0.07431179
Molar Refractivity
62.7334
Polarizability
20.11064
Polar Surface Area
102.0
Rotatable Bonds
4
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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