Molecule

ID:4869

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₂
Molecular Mass
263.6797
Exact Mass
263.04615426
Charge
0
InChI
InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
InChIKey
AYKGPCNWPACUQV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(=O)c1c(n2O)n(nc1C)C
Isomeric Smiles
Cc1nn(C)c2n(O)c3ccc(Cl)cc3c(=O)c12
Calculated Properties
JChem
Acid pKa
13.374547
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7481978
LogD (pH = 7.4)
0.7481995
Log P
0.7482
Molar Refractivity
88.6986
Polarizability
25.253504
Polar Surface Area
58.36
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.83
LOG S
-2.25
Solubility (Water)
1.48e+00 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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