Molecule

ID:116159

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃O₃
Molecular Mass
225.2444
Exact Mass
225.11134136
Charge
0
InChI
InChI=1S/C10H15N3O3/c1-6(2)9-11-10(16-12-9)7-3-13(4-7)5-8(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKey
HZSHJKPQODKTPX-UHFFFAOYSA-N
Canonic Smiles
CC(c1noc(n1)C1CN(C1)CC(=O)O)C
Isomeric Smiles
n1c(C2CN(C2)CC(=O)O)onc1C(C)C
Calculated Properties
JChem
Acid pKa
2.6333492
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.5117095
LogD (pH = 7.4)
-2.188484
Log P
-1.4864467
Molar Refractivity
57.2415
Polarizability
21.437431
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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