Molecule

ID:83085

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
InChIKey
CNKGIXMRFVHXAQ-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1C(=O)O)N
Isomeric Smiles
Nc1cc(c(cc1)N1CCN(CC1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5998034
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2447174
LogD (pH = 7.4)
-1.6905837
Log P
-1.6584874
Molar Refractivity
68.4933
Polarizability
24.946554
Polar Surface Area
69.8
Rotatable Bonds
2
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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