Molecule

ID:28188

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₆O₄
Molecular Mass
240.17622
Exact Mass
240.06070277
Charge
0
InChI
InChI=1S/C7H8N6O4/c1-16-2-3-4(7(14)15)9-12-13(3)6-5(8)10-17-11-6/h2H2,1H3,(H2,8,10)(H,14,15)
InChIKey
MFCNFXUMJZQACX-UHFFFAOYSA-N
Canonic Smiles
COCc1c(nnn1c1nonc1N)C(=O)O
Isomeric Smiles
n1(c2c(non2)N)c(c(nn1)C(=O)O)COC
Calculated Properties
JChem
Acid pKa
2.9656892
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-3.0275576
LogD (pH = 7.4)
-4.0123
Log P
-0.53376603
Molar Refractivity
56.8035
Polarizability
19.273985
Polar Surface Area
142.18
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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