Molecule

ID:61199

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₃
Molecular Mass
211.21782
Exact Mass
211.09569129
Charge
0
InChI
InChI=1S/C9H13N3O3/c1-6-7(8(13)14)5-11-9(12-6)10-3-4-15-2/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKey
DRBJFHVZKUEIRH-UHFFFAOYSA-N
Canonic Smiles
COCCNc1ncc(c(n1)C)C(=O)O
Isomeric Smiles
n1c(ncc(c1C)C(=O)O)NCCOC
Calculated Properties
JChem
Acid pKa
3.9108226
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.826953
LogD (pH = 7.4)
-3.3484888
Log P
-0.3843404
Molar Refractivity
55.7533
Polarizability
20.09331
Polar Surface Area
84.34
Rotatable Bonds
5
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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