Molecule

ID:40743

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₄
Molecular Mass
228.29294
Exact Mass
228.13749653
Charge
0
InChI
InChI=1S/C13H16N4/c14-7-6-13(15)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-5,15H,6,8-11H2
InChIKey
SMPYKXBCFAWGFG-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=N)N1CCN(CC1)c1ccccc1
Isomeric Smiles
N1(C(=N)CC#N)CCN(CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.870697
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.116317
LogD (pH = 7.4)
-0.3112169
Log P
1.2675424
Molar Refractivity
79.0013
Polarizability
25.33423
Polar Surface Area
54.12
Rotatable Bonds
2
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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