Molecule

ID:63091

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClNO₃
Molecular Mass
251.6657
Exact Mass
251.03492087
Charge
0
InChI
InChI=1S/C12H10ClNO3/c1-16-11-6-10-7(9(13)3-4-14-10)5-8(11)12(15)17-2/h3-6H,1-2H3
InChIKey
DDDSGYZATMCUDW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(Cl)ccnc2cc1OC
Isomeric Smiles
COC(=O)c1cc2c(cc1OC)nccc2Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5774186
LogD (pH = 7.4)
2.5807087
Log P
2.580751
Molar Refractivity
63.2726
Polarizability
25.767853
Polar Surface Area
48.42
Rotatable Bonds
3
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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