Molecule

ID:35503

General Information
Structure
Molecular Formula
C₁₃H₂₁N₃
Molecular Mass
219.32594
Exact Mass
219.17354769
Charge
0
InChI
InChI=1S/C13H21N3/c1-14-11-12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6,14H,7-11H2,1-2H3
InChIKey
VHTHWUSPHFHGRV-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)N1CCN(CC1)C
Isomeric Smiles
N1(c2ccc(cc2)CNC)CCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.099463
LogD (pH = 7.4)
-1.491183
Log P
1.4867581
Molar Refractivity
69.7847
Polarizability
26.712719
Polar Surface Area
18.51
Rotatable Bonds
3
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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