Molecule

ID:48437

General Information
Structure
Molecular Formula
C₁₂H₁₉N₃
Molecular Mass
205.29936
Exact Mass
205.15789762
Charge
0
InChI
InChI=1S/C12H19N3/c1-10-4-3-7-15(9-10)12-11(8-13)5-2-6-14-12/h2,5-6,10H,3-4,7-9,13H2,1H3
InChIKey
OCELIUHQIMCMKY-UHFFFAOYSA-N
Canonic Smiles
NCc1cccnc1N1CCCC(C1)C
Isomeric Smiles
N1(c2c(CN)cccn2)CC(CCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0646687
LogD (pH = 7.4)
0.45147324
Log P
1.7991822
Molar Refractivity
63.7302
Polarizability
24.26465
Polar Surface Area
42.15
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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