Molecule

ID:1698

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅Cl₂NO₃
Molecular Mass
258.0576
Exact Mass
256.96464839
Charge
0
InChI
InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
InChIKey
BGKFPRIGXAVYNX-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c2c(c1)nc(cc2O)C(=O)O
Isomeric Smiles
OC(=O)c1nc2cc(Cl)cc(Cl)c2c(O)c1
Calculated Properties
JChem
Acid pKa
3.8180838
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1191936
LogD (pH = 7.4)
-0.28538114
Log P
3.0788577
Molar Refractivity
58.454
Polarizability
23.725962
Polar Surface Area
70.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.63
LOG S
-3.22
Solubility (Water)
1.56e-01 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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