Molecule

ID:62298

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-9-7-10(2)15-13(14-9)16-5-3-11(4-6-16)8-12(17)18/h7,11H,3-6,8H2,1-2H3,(H,17,18)
InChIKey
HATXAOARKUXWAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(CC1)c1nc(C)cc(n1)C
Isomeric Smiles
c1(N2CCC(CC(=O)O)CC2)nc(cc(n1)C)C
Calculated Properties
JChem
Acid pKa
3.7170103
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.46693483
LogD (pH = 7.4)
-1.9072474
Log P
-0.03683325
Molar Refractivity
69.2369
Polarizability
25.905537
Polar Surface Area
66.32
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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