Molecule

ID:16679

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃
Molecular Mass
215.29418
Exact Mass
215.14224756
Charge
0
InChI
InChI=1S/C13H17N3/c14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h6-9,11H,1-5,14H2
InChIKey
XVUBXOSDBYRFJX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)ncn2C1CCCCC1
Isomeric Smiles
n1(c2c(nc1)cc(cc2)N)C1CCCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.584358
LogD (pH = 7.4)
2.3031828
Log P
2.4535246
Molar Refractivity
65.5798
Polarizability
26.056242
Polar Surface Area
43.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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