Molecule

ID:6085

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₂O₄
Molecular Mass
319.14068
Exact Mass
318.01741223
Charge
0
InChI
InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
InChIKey
XHSQDZXAVJRBMX-DDHJBXDOSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl
Isomeric Smiles
c12cc(Cl)c(Cl)cc1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.455603
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.7447811
LogD (pH = 7.4)
0.9050076
Log P
0.9076422
Molar Refractivity
71.1744
Polarizability
29.581772
Polar Surface Area
87.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.01
LOG S
-2.09
Solubility (Water)
2.59e+00 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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