Molecule

ID:48446

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃
Molecular Mass
219.32594
Exact Mass
219.17354769
Charge
0
InChI
InChI=1S/C13H21N3/c1-2-12-7-3-4-9-16(12)13-11(10-14)6-5-8-15-13/h5-6,8,12H,2-4,7,9-10,14H2,1H3
InChIKey
BKGAFVSADXOJRX-UHFFFAOYSA-N
Canonic Smiles
CCC1CCCCN1c1ncccc1CN
Isomeric Smiles
c1(N2C(CC)CCCC2)c(CN)cccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4871919
LogD (pH = 7.4)
1.0270195
Log P
2.3733068
Molar Refractivity
68.2014
Polarizability
26.109892
Polar Surface Area
42.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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