Molecule

ID:101664

General Information
Structure
MolImage
Molecular Formula
C₆H₈Cl₂N₂O₂
Molecular Mass
211.04592
Exact Mass
209.99628287
Charge
0
InChI
InChI=1S/C6H6N2O2.2ClH/c7-5-1-2-8-3-4(5)6(9)10;;/h1-3H,(H2,7,8)(H,9,10);2*1H
InChIKey
ZCKYJHVCJAUVAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnccc1N.Cl.Cl
Isomeric Smiles
c1(C(=O)O)c(N)ccnc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
2.8032649
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.97986066
LogD (pH = 7.4)
-0.9914118
Log P
-0.98058
Molar Refractivity
35.8577
Polarizability
12.9561405
Polar Surface Area
76.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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