Molecule

ID:31632

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClNO₃
Molecular Mass
251.6657
Exact Mass
251.03492087
Charge
0
InChI
InChI=1S/C12H10ClNO3/c13-9-3-1-8(2-4-9)10-7-14-11(17-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
XKDNEJYXLSVRMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ncc(o1)c1ccc(cc1)Cl
Isomeric Smiles
c1(oc(nc1)CCC(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
4.338515
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84564376
LogD (pH = 7.4)
-0.9003656
Log P
2.0343359
Molar Refractivity
61.9199
Polarizability
25.184153
Polar Surface Area
63.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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