Molecule

ID:43490

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂NO₂
Molecular Mass
282.12206
Exact Mass
281.00103389
Charge
0
InChI
InChI=1S/C13H9Cl2NO2/c1-18-13(17)9-4-2-8(3-5-9)10-6-7-16-12(15)11(10)14/h2-7H,1H3
InChIKey
ZLDDFNXHJWLKEI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ccnc(c1Cl)Cl
Isomeric Smiles
c1(c(c2ccc(C(=O)OC)cc2)ccnc1Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8345413
LogD (pH = 7.4)
3.8345423
Log P
3.8345423
Molar Refractivity
71.7335
Polarizability
28.650383
Polar Surface Area
39.19
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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