Molecule

ID:34909

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₃
Molecular Mass
252.65376
Exact Mass
252.03016984
Charge
0
InChI
InChI=1S/C11H9ClN2O3/c12-8-2-1-3-9-7(8)6-13-14(9)10(15)4-5-11(16)17/h1-3,6H,4-5H2,(H,16,17)
InChIKey
YADFRVGVCZATRV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)n1ncc2c1cccc2Cl
Isomeric Smiles
n1(ncc2c1cccc2Cl)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8447235
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.61398995
LogD (pH = 7.4)
-2.1962476
Log P
1.0450243
Molar Refractivity
61.0415
Polarizability
24.511137
Polar Surface Area
72.19
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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