Molecule

ID:21790

General Information
Structure
Molecular Formula
C₁₅H₂₂ClN
Molecular Mass
251.79488
Exact Mass
251.14407739
Charge
0
InChI
InChI=1S/C15H21N.ClH/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;/h2,5-7,9-10,16H,1,3-4,8,11-13H2;1H
InChIKey
OJNRDADFRUXXSC-UHFFFAOYSA-N
Canonic Smiles
C1CCC(=CC1)CCNCc1ccccc1.Cl
Isomeric Smiles
C1(=CCCCC1)CCNCc1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.39701158
LogD (pH = 7.4)
1.2147077
Log P
3.6069133
Molar Refractivity
70.579
Polarizability
27.549952
Polar Surface Area
12.03
Rotatable Bonds
5
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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