Molecule

ID:73622

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₂
Molecular Mass
269.2985
Exact Mass
269.11642674
Charge
0
InChI
InChI=1S/C15H15N3O2/c19-15(20)11-6-7-14(17-10-11)18-9-3-5-13(18)12-4-1-2-8-16-12/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)
InChIKey
WIMVLOFMUHYRQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)N1CCCC1c1ccccn1
Isomeric Smiles
N1(c2ccc(cn2)C(=O)O)C(c2ccccn2)CCC1
Calculated Properties
JChem
Acid pKa
1.9742547
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.59552187
LogD (pH = 7.4)
-0.41276267
Log P
0.613278
Molar Refractivity
75.1192
Polarizability
28.232735
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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