Molecule

ID:5485

General Information
Structure
Molecular Formula
C₁₀H₇Cl₂N₃O₂
Molecular Mass
272.08748
Exact Mass
270.99153184
Charge
0
InChI
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
InChIKey
CZTNDZALWLHXBA-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1)n1nc(nc1C)C(=O)O
Isomeric Smiles
O=C(c1nn(c(n1)C)c1cc(cc(c1)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
2.776231
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.255587
LogD (pH = 7.4)
-0.6215006
Log P
2.9315996
Molar Refractivity
64.5612
Polarizability
24.51067
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.19
LOG S
-3.14
Solubility (Water)
1.97e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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