Molecule

ID:25166

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-9-4-5-11-12(7-9)16-13(15-11)10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8H2,1H3,(H,15,16)
InChIKey
AGJOSQVIIMRBCK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(n2)C1CCCNC1
Isomeric Smiles
c1(nc2c([nH]1)cc(cc2)C)C1CNCCC1
Calculated Properties
JChem
Acid pKa
12.495065
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4025176
LogD (pH = 7.4)
-0.08641274
Log P
2.1554754
Molar Refractivity
64.728
Polarizability
26.385962
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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