Molecule

ID:61648

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₃
Molecular Mass
252.65376
Exact Mass
252.03016984
Charge
0
InChI
InChI=1S/C11H9ClN2O3/c1-2-17-11(16)8-4-6-3-7(12)5-13-9(6)14-10(8)15/h3-5H,2H2,1H3,(H,13,14,15)
InChIKey
QKKHFLOAHTUJBV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2cc(Cl)cnc2nc1O
Isomeric Smiles
c1(c(nc2ncc(cc2c1)Cl)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.299545
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1434476
LogD (pH = 7.4)
3.1429164
Log P
3.1434543
Molar Refractivity
63.2683
Polarizability
24.200743
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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