Molecule

ID:32181

General Information
Structure
Molecular Formula
C₉H₁₄ClN
Molecular Mass
171.66716
Exact Mass
171.08147713
Charge
0
InChI
InChI=1S/C9H13N.ClH/c1-2-9(10)8-6-4-3-5-7-8;/h3-7,9H,2,10H2,1H3;1H
InChIKey
GRVMJKAAXNELJW-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1)N.Cl
Isomeric Smiles
c1(C(N)CC)ccccc1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.9707711
LogD (pH = 7.4)
-0.2515309
Log P
2.0381117
Molar Refractivity
43.4742
Polarizability
17.443645
Polar Surface Area
26.02
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
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Molecule Details
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References
Bioactivity
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