Molecule

ID:114184

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O
Molecular Mass
255.31498
Exact Mass
255.13716218
Charge
0
InChI
InChI=1S/C15H17N3O/c19-15-9-8-14(16-17-15)12-4-6-13(7-5-12)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2,(H,17,19)
InChIKey
NYLVWWSDCCXALW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1ccc(cc1)N1CCCCC1
Isomeric Smiles
n1nc(ccc1c1ccc(N2CCCCC2)cc1)O
Calculated Properties
JChem
Acid pKa
8.585586
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9931738
LogD (pH = 7.4)
3.0302858
Log P
3.0581813
Molar Refractivity
77.3936
Polarizability
29.736076
Polar Surface Area
49.25
Rotatable Bonds
2
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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