Molecule

ID:31899

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₅
Molecular Mass
239.18486
Exact Mass
239.0542204
Charge
0
InChI
InChI=1S/C9H9N3O5/c1-12-6-5(7(14)11-9(12)17)3(8(15)16)2-4(13)10-6/h3H,2H2,1H3,(H,10,13)(H,15,16)(H,11,14,17)
InChIKey
LCNDDURTYQIASB-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C(=O)O)c2c(N1)n(C)c(=O)[nH]c2=O
Isomeric Smiles
c12c(c(=O)[nH]c(=O)n1C)C(C(=O)O)CC(=O)N2
Calculated Properties
JChem
Acid pKa
3.7231548
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.6799176
LogD (pH = 7.4)
-5.203541
Log P
-1.9034314
Molar Refractivity
62.0665
Polarizability
20.080727
Polar Surface Area
115.81
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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