Molecule

ID:13387

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃
Molecular Mass
219.32594
Exact Mass
219.17354769
Charge
0
InChI
InChI=1S/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2
InChIKey
PNJMXWRDRVOQKU-UHFFFAOYSA-N
Canonic Smiles
C(CCn1cncc1)NCC1CCC=CC1
Isomeric Smiles
C1=CCCC(C1)CNCCCn1ccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2447288
LogD (pH = 7.4)
-1.556986
Log P
1.5263698
Molar Refractivity
68.3609
Polarizability
26.04702
Polar Surface Area
29.85
Rotatable Bonds
6
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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