Molecule

ID:13443

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O₃
Molecular Mass
240.64306
Exact Mass
240.03016984
Charge
0
InChI
InChI=1S/C10H9ClN2O3/c1-10(9(15)16)4-8(14)12-7-3-2-6(11)5-13(7)10/h2-3,5H,4H2,1H3,(H,15,16)
InChIKey
DQIFVTBOJFSIHQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2=NC(=O)CC(n2c1)(C)C(=O)O
Isomeric Smiles
c1c(cn2c(=NC(=O)CC2(C(=O)O)C)c1)Cl
Calculated Properties
JChem
Acid pKa
3.70672
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6975393
LogD (pH = 7.4)
-3.2079551
Log P
0.0948148
Molar Refractivity
58.1627
Polarizability
21.648888
Polar Surface Area
69.97
Rotatable Bonds
1
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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