Molecule

ID:25164

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-9-4-2-6-11-12(9)16-13(15-11)10-5-3-7-14-8-10/h2,4,6,10,14H,3,5,7-8H2,1H3,(H,15,16)
InChIKey
JHOBRCDZOVISOK-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1[nH]c(n2)C1CCCNC1
Isomeric Smiles
c1([nH]c2c(n1)cccc2C)C1CNCCC1
Calculated Properties
JChem
Acid pKa
12.637213
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4557397
LogD (pH = 7.4)
-0.10208394
Log P
2.1554754
Molar Refractivity
64.728
Polarizability
26.38745
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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