Molecule

ID:6360

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)
InChIKey
XQMRHWSGTVEDFG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(o1)c1ccccc1Cl
Isomeric Smiles
Clc1ccccc1c1oc(cc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.507592
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7584239
LogD (pH = 7.4)
1.7589189
Log P
1.7589282
Molar Refractivity
61.8299
Polarizability
24.293633
Polar Surface Area
68.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.33
LOG S
-3.49
Solubility (Water)
7.69e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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