Molecule

ID:6386

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₂
Molecular Mass
248.66506
Exact Mass
248.03525522
Charge
0
InChI
InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
InChIKey
YEXIXVLEDGNAKM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Nc1ncccc1C(=O)O
Isomeric Smiles
c1cc(Cl)ccc1Nc1ncccc1C(=O)O
Calculated Properties
JChem
Acid pKa
1.8841004
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5690866
LogD (pH = 7.4)
1.2002578
Log P
2.8454742
Molar Refractivity
64.7618
Polarizability
24.379095
Polar Surface Area
62.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.43
LOG S
-3.63
Solubility (Water)
5.88e-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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