Molecule

ID:59088

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₃
Molecular Mass
264.66446
Exact Mass
264.03016984
Charge
0
InChI
InChI=1S/C12H9ClN2O3/c1-7-10(3-2-4-14-7)18-11-9(12(16)17)5-8(13)6-15-11/h2-6H,1H3,(H,16,17)
InChIKey
UKIFTEMYMAVDFQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C(=O)O)Oc1cccnc1C
Isomeric Smiles
c1(c(ncc(c1)Cl)Oc1c(nccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3512964
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7162889
LogD (pH = 7.4)
-0.8003054
Log P
0.87164
Molar Refractivity
64.951
Polarizability
24.928114
Polar Surface Area
72.31
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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