Molecule

ID:25157

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-9-3-2-4-11-12(9)16-13(15-11)10-5-7-14-8-6-10/h2-4,10,14H,5-8H2,1H3,(H,15,16)
InChIKey
GDGRWJKWBUKOOZ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1[nH]c(n2)C1CCNCC1
Isomeric Smiles
[nH]1c(nc2c1c(ccc2)C)C1CCNCC1
Calculated Properties
JChem
Acid pKa
12.742023
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8331436
LogD (pH = 7.4)
-0.57138604
Log P
1.999568
Molar Refractivity
64.882
Polarizability
26.38761
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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