Molecule

ID:116151

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O₃
Molecular Mass
225.2444
Exact Mass
225.11134136
Charge
0
InChI
InChI=1S/C10H15N3O3/c1-7-11-9(16-12-7)6-13-4-2-8(3-5-13)10(14)15/h8H,2-6H2,1H3,(H,14,15)
InChIKey
DSYNSYHZHZXSOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1onc(n1)C
Isomeric Smiles
n1c(onc1C)CN1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.5105183
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3760815
LogD (pH = 7.4)
-2.6636605
Log P
-2.3794415
Molar Refractivity
57.5501
Polarizability
21.510313
Polar Surface Area
79.46
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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