Molecule

ID:60481

General Information
Structure
Molecular Formula
C₉H₁₃N₃O₂
Molecular Mass
195.21842
Exact Mass
195.10077667
Charge
0
InChI
InChI=1S/C9H13N3O2/c1-14-8-5-3-2-4-7(8)11-6-9(13)12-10/h2-5,11H,6,10H2,1H3,(H,12,13)
InChIKey
WERMOGKUCTZFCJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ccccc1OC
Isomeric Smiles
C(=O)(NN)CNc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
12.585122
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.33843765
LogD (pH = 7.4)
-0.33710197
Log P
-0.33708233
Molar Refractivity
55.1059
Polarizability
20.31969
Polar Surface Area
76.38
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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