Molecule

ID:20062

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClNO
Molecular Mass
247.72006
Exact Mass
247.07639175
Charge
0
InChI
InChI=1S/C14H14ClNO/c1-9-3-4-10(2)14(7-9)17-13-6-5-11(16)8-12(13)15/h3-8H,16H2,1-2H3
InChIKey
XEMUBLNKRNLDBO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)Oc1cc(C)ccc1C
Isomeric Smiles
c1(Oc2c(cc(N)cc2)Cl)c(ccc(c1)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.268057
LogD (pH = 7.4)
4.2754
Log P
4.2754946
Molar Refractivity
71.8864
Polarizability
27.20886
Polar Surface Area
35.25
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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