Molecule

ID:58403

General Information
Structure
Molecular Formula
C₁₀H₈Cl₂N₂O
Molecular Mass
243.08932
Exact Mass
242.00136825
Charge
0
InChI
InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3
InChIKey
FCWUFSJRTXLBTH-UHFFFAOYSA-N
Canonic Smiles
CC1=NN(C(=O)C1)c1cc(Cl)ccc1Cl
Isomeric Smiles
N1(C(=O)CC(=N1)C)c1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.428064
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.73479
LogD (pH = 7.4)
2.7347896
Log P
2.73479
Molar Refractivity
59.1021
Polarizability
22.711348
Polar Surface Area
32.67
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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