Molecule

ID:38239

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₅
Molecular Mass
277.23284
Exact Mass
277.06987047
Charge
0
InChI
InChI=1S/C12H11N3O5/c1-7-5-9(14-20-7)13-10(16)6-15-4-2-3-8(11(15)17)12(18)19/h2-5H,6H2,1H3,(H,18,19)(H,13,14,16)
InChIKey
BACQPVRATZRWHN-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cccc(c1=O)C(=O)O)Nc1noc(c1)C
Isomeric Smiles
c1(c(=O)n(CC(=O)Nc2noc(c2)C)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0230472
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.543048
LogD (pH = 7.4)
-3.5732844
Log P
-0.101369485
Molar Refractivity
70.2834
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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