Molecule
ID:91307
General Information
Molecular Formula
C₄H₂Cl₂N₂O₂
Molecular Mass
180.97688
Exact Mass
179.94933267
Charge
0
InChI
InChI=1S/C4H2Cl2N2O2/c5-1-2(6)4(10)8-7-3(1)9/h(H,7,9)(H,8,10)
InChIKey
VNYHXKVIOVXVDB-UHFFFAOYSA-N
Canonic Smiles
Clc1c(O)nnc(c1Cl)O
Isomeric Smiles
n1nc(c(c(c1O)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
6.185758
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4853767
LogD (pH = 7.4)
0.33252236
Log P
1.5656772
Molar Refractivity
37.9628
Polarizability
13.943125
Polar Surface Area
66.24
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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