Molecule

ID:59591

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-17-10-4-2-9(3-5-10)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
InChIKey
UOPHZIRDFPECOW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12c(nc[nH]2)CCNC1c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.943983
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.71057
LogD (pH = 7.4)
0.68803346
Log P
1.0045428
Molar Refractivity
65.8572
Polarizability
25.488623
Polar Surface Area
49.94
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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