Molecule

ID:29082

General Information
Structure
Molecular Formula
C₁₄H₁₄ClN
Molecular Mass
231.72066
Exact Mass
231.08147713
Charge
0
InChI
InChI=1S/C14H14ClN/c1-11-5-4-7-13(9-11)16-10-12-6-2-3-8-14(12)15/h2-9,16H,10H2,1H3
InChIKey
AVPBTKHRIVLGST-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)NCc1ccccc1Cl
Isomeric Smiles
c1(CNc2cc(ccc2)C)c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.275189
LogD (pH = 7.4)
4.2878
Log P
4.287963
Molar Refractivity
70.7104
Polarizability
26.546415
Polar Surface Area
12.03
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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