Molecule

ID:17459

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O₂
Molecular Mass
262.69164
Exact Mass
262.05090528
Charge
0
InChI
InChI=1S/C13H11ClN2O2/c14-11-5-4-9(13(17)18)7-12(11)16-8-10-3-1-2-6-15-10/h1-7,16H,8H2,(H,17,18)
InChIKey
SKPCOLSGCUJYJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)NCc1ccccn1)Cl
Isomeric Smiles
c1(cc(ccc1Cl)C(=O)O)NCc1ccccn1
Calculated Properties
JChem
Acid pKa
4.80746
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4807477
LogD (pH = 7.4)
-0.28774983
Log P
2.0331738
Molar Refractivity
70.2463
Polarizability
26.22876
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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