Molecule

ID:51155

General Information
Structure
Molecular Formula
C₁₀H₁₀ClNO₃
Molecular Mass
227.6443
Exact Mass
227.03492087
Charge
0
InChI
InChI=1S/C10H10ClNO3/c11-6-9(13)12-8-3-1-2-7(4-8)5-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
JEGAALXSTQWCQY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1)CC(=O)O
Isomeric Smiles
C(=O)(Nc1cc(CC(=O)O)ccc1)CCl
Calculated Properties
JChem
Acid pKa
4.0146337
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.10938879
LogD (pH = 7.4)
-1.7645682
Log P
1.3860483
Molar Refractivity
56.9818
Polarizability
21.31588
Polar Surface Area
66.4
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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