Molecule

ID:73621

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₂
Molecular Mass
269.2985
Exact Mass
269.11642674
Charge
0
InChI
InChI=1S/C15H15N3O2/c19-15(20)12-5-6-14(17-10-12)18-8-2-4-13(18)11-3-1-7-16-9-11/h1,3,5-7,9-10,13H,2,4,8H2,(H,19,20)
InChIKey
OMNRJSWGXAWYIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)N1CCCC1c1cccnc1
Isomeric Smiles
N1(c2ccc(cn2)C(=O)O)C(c2cccnc2)CCC1
Calculated Properties
JChem
Acid pKa
1.9771495
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3393642
LogD (pH = 7.4)
-0.60814375
Log P
0.27219173
Molar Refractivity
75.5663
Polarizability
28.231873
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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