Molecule

ID:17455

General Information
Structure
Molecular Formula
C₁₃H₁₁ClN₂O₂
Molecular Mass
262.69164
Exact Mass
262.05090528
Charge
0
InChI
InChI=1S/C13H11ClN2O2/c14-11-4-3-10(13(17)18)6-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H,17,18)
InChIKey
CRPFBRUEMUUONB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)NCc1cccnc1)Cl
Isomeric Smiles
c1(cc(ccc1Cl)C(=O)O)NCc1cccnc1
Calculated Properties
JChem
Acid pKa
4.4900694
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3615959
LogD (pH = 7.4)
-0.34500954
Log P
1.6155528
Molar Refractivity
70.7685
Polarizability
26.22797
Polar Surface Area
62.22
Rotatable Bonds
4
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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