Molecule

ID:25159

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-9-2-3-11-12(8-9)16-13(15-11)10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
InChIKey
SGSHCWRNRXJLTC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(n2)C1CCNCC1
Isomeric Smiles
n1c([nH]c2c1ccc(c2)C)C1CCNCC1
Calculated Properties
JChem
Acid pKa
12.653628
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9139513
LogD (pH = 7.4)
-0.56760263
Log P
1.999568
Molar Refractivity
64.882
Polarizability
26.385855
Polar Surface Area
40.71
Rotatable Bonds
1
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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