Molecule

ID:2820

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₅O₂
Molecular Mass
289.67722
Exact Mass
289.0366522
Charge
0
InChI
InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4+
InChIKey
LKVXXMOMTRBUQI-NYYWCZLTSA-N
Canonic Smiles
Clc1ccc2c(c1)c(c[nH]2)C(=O)/C=C(\c1n[nH]nn1)/O
Isomeric Smiles
[nH]1nc(nn1)/C(=C\C(=O)c1c2cc(ccc2[nH]c1)Cl)/O
Calculated Properties
JChem
Acid pKa
6.6808343
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.8567754
LogD (pH = 7.4)
1.0443027
Log P
1.8840036
Molar Refractivity
76.2726
Polarizability
28.12627
Polar Surface Area
107.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.85
LOG S
-3.11
Solubility (Water)
2.26e-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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