Molecule

ID:72282

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂ClN
Molecular Mass
227.77348
Exact Mass
227.14407739
Charge
0
InChI
InChI=1S/C13H21N.ClH/c1-10(9-14)11-5-7-12(8-6-11)13(2,3)4;/h5-8,10H,9,14H2,1-4H3;1H
InChIKey
VLVFBMLMCFMDMW-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)C(C)(C)C)C.Cl
Isomeric Smiles
C(c1ccc(cc1)C(CN)C)(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.28642672
LogD (pH = 7.4)
0.9705588
Log P
3.2977045
Molar Refractivity
62.4239
Polarizability
24.666574
Polar Surface Area
26.02
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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