Molecule

ID:66006

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c1-2-7-16(8-3-1)10-11-9-15-13-12(11)5-4-6-14-13/h4-6,9H,1-3,7-8,10H2,(H,14,15)
InChIKey
MGPOWJRFLZBWAU-UHFFFAOYSA-N
Canonic Smiles
C1CCN(CC1)Cc1c[nH]c2c1cccn2
Isomeric Smiles
c1(c[nH]c2c1cccn2)CN1CCCCC1
Calculated Properties
JChem
Acid pKa
15.169243
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3565934
LogD (pH = 7.4)
-0.025441578
Log P
2.0135603
Molar Refractivity
65.6249
Polarizability
25.85178
Polar Surface Area
31.92
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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