Molecule

ID:101372

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃
Molecular Mass
219.32594
Exact Mass
219.17354769
Charge
0
InChI
InChI=1S/C13H21N3/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11,14H2,1H3
InChIKey
ZSOSQWJKEPUOCI-UHFFFAOYSA-N
Canonic Smiles
CN1CCCN(CC1)Cc1cccc(c1)N
Isomeric Smiles
N1(Cc2cc(N)ccc2)CCN(CCC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.6826262
LogD (pH = 7.4)
-1.1936241
Log P
0.99279594
Molar Refractivity
70.2166
Polarizability
26.714682
Polar Surface Area
32.5
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
No Data Available
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Molecule Details
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References
Bioactivity
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