Molecule

ID:116158

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃O₃
Molecular Mass
223.22852
Exact Mass
223.09569129
Charge
0
InChI
InChI=1S/C10H13N3O3/c14-8(15)5-13-3-7(4-13)10-11-9(12-16-10)6-1-2-6/h6-7H,1-5H2,(H,14,15)
InChIKey
SELGTPWBUFKDID-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CC(C1)c1onc(n1)C1CC1
Isomeric Smiles
n1c(C2CN(C2)CC(=O)O)onc1C1CC1
Calculated Properties
JChem
Acid pKa
2.6325948
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9821441
LogD (pH = 7.4)
-2.659283
Log P
-1.9568272
Molar Refractivity
55.4393
Polarizability
20.73435
Polar Surface Area
79.46
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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