Molecule

ID:45026

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O₂
Molecular Mass
262.69164
Exact Mass
262.05090528
Charge
0
InChI
InChI=1S/C13H11ClN2O2/c14-10-6-11(13(17)18)12(16-8-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)(H,17,18)
InChIKey
ZQQADNLMTCSYLR-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C(=O)O)NCc1ccccc1
Isomeric Smiles
c1(c(ncc(c1)Cl)NCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3566988
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1183171
LogD (pH = 7.4)
0.44900894
Log P
2.8271153
Molar Refractivity
71.082
Polarizability
26.230724
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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