Molecule

ID:11568

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅O₃
Molecular Mass
275.26332
Exact Mass
275.1018393
Charge
0
InChI
InChI=1S/C12H13N5O3/c18-10(13-12-14-16-17-15-12)6-9(7-11(19)20)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,20)(H2,13,14,15,16,17,18)
InChIKey
UGHHCYZCMXVDJW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nnn[nH]1)CC(c1ccccc1)CC(=O)O
Isomeric Smiles
c1(nnn[nH]1)NC(=O)CC(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.8669293
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.2598095
LogD (pH = 7.4)
-3.9420156
Log P
0.8412505
Molar Refractivity
72.7928
Polarizability
26.030123
Polar Surface Area
120.86
Rotatable Bonds
6
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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