Molecule

ID:19674

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClNO
Molecular Mass
247.72006
Exact Mass
247.07639175
Charge
0
InChI
InChI=1S/C14H14ClNO/c1-2-10-5-3-4-6-13(10)17-14-8-7-11(15)9-12(14)16/h3-9H,2,16H2,1H3
InChIKey
KPUIBLCZFJUEPP-UHFFFAOYSA-N
Canonic Smiles
CCc1ccccc1Oc1ccc(cc1N)Cl
Isomeric Smiles
O(c1c(cc(cc1)Cl)N)c1c(CC)cccc1
Calculated Properties
JChem
Acid pKa
19.75527
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.206353
LogD (pH = 7.4)
4.2066383
Log P
4.2066417
Molar Refractivity
71.4462
Polarizability
27.260418
Polar Surface Area
35.25
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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