Molecule

ID:38236

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₅
Molecular Mass
277.23284
Exact Mass
277.06987047
Charge
0
InChI
InChI=1S/C12H11N3O5/c1-7-4-9(14-20-7)13-10(16)6-15-5-8(12(18)19)2-3-11(15)17/h2-5H,6H2,1H3,(H,18,19)(H,13,14,16)
InChIKey
VRLYSMTVYYDVMC-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cc(ccc1=O)C(=O)O)Nc1noc(c1)C
Isomeric Smiles
c1(cn(c(=O)cc1)CC(=O)Nc1noc(c1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6051707
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.0587044
LogD (pH = 7.4)
-3.7602024
Log P
-0.2535587
Molar Refractivity
70.2083
Polarizability
24.742907
Polar Surface Area
112.74
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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