Molecule

ID:13092

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀Cl₂N₂O₂
Molecular Mass
225.0725
Exact Mass
224.01193293
Charge
0
InChI
InChI=1S/C7H8N2O2.2ClH/c8-4-1-2-6(9)5(3-4)7(10)11;;/h1-3H,8-9H2,(H,10,11);2*1H
InChIKey
DYYLTSSEVZXCSY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)O)N.Cl.Cl
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)N)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.975817
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.41471207
LogD (pH = 7.4)
-1.2460752
Log P
-0.4162476
Molar Refractivity
42.715
Polarizability
14.968621
Polar Surface Area
89.34
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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