Molecule

ID:103188

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃
Molecular Mass
211.21782
Exact Mass
211.09569129
Charge
0
InChI
InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)
InChIKey
WREGKURFCTUGRC-UHFFFAOYSA-N
Canonic Smiles
Nc1ccn(c(=O)n1)C1CCC(O1)CO
Isomeric Smiles
Nc1nc(=O)n(cc1)C1CCC(CO)O1
Calculated Properties
JChem
Acid pKa
14.673302
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1882305
LogD (pH = 7.4)
-1.1882266
Log P
-1.1882265
Molar Refractivity
52.2402
Polarizability
20.097618
Polar Surface Area
88.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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