Molecule

ID:65734

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)12-13-6-4-5-8(13)7-11/h4-6H,1-3H3,(H,12,14)
InChIKey
SXUSNFHKHIJDRN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccn1NC(=O)OC(C)(C)C
Isomeric Smiles
c1ccc(n1NC(=O)OC(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
15.704775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2439053
LogD (pH = 7.4)
1.2439053
Log P
1.2439053
Molar Refractivity
56.1217
Polarizability
21.002028
Polar Surface Area
67.05
Rotatable Bonds
3
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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