Molecule

ID:57780

General Information
Structure
Molecular Formula
C₁₂H₁₁ClN₂O₃
Molecular Mass
266.68034
Exact Mass
266.0458199
Charge
0
InChI
InChI=1S/C12H11ClN2O3/c13-9-5-2-1-4-8(9)12-14-10(18-15-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17)
InChIKey
FWFICMBNADKWMD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1ccccc1Cl
Isomeric Smiles
c1(nc(on1)CCCC(=O)O)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
4.2319713
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8503723
LogD (pH = 7.4)
0.10997056
Log P
3.1391602
Molar Refractivity
76.825
Polarizability
25.552067
Polar Surface Area
76.22
Rotatable Bonds
5
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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