Molecule
ID:79152
General Information
Molecular Formula
C₉H₉Cl₂NO₃
Molecular Mass
250.07866
Exact Mass
248.99594851
Charge
0
InChI
InChI=1S/C9H9Cl2NO3/c1-14-7-4(10)3-5(11)8(15-2)6(7)9(12)13/h3H,1-2H3,(H2,12,13)
InChIKey
FOXKPXMTDLUJJA-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)cc(c(c1C(=O)N)OC)Cl
Isomeric Smiles
O=C(c1c(c(cc(c1OC)Cl)Cl)OC)N
Calculated Properties
JChem
Acid pKa
12.215165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.716633
LogD (pH = 7.4)
1.7166389
Log P
1.716633
Molar Refractivity
57.6724
Polarizability
22.153498
Polar Surface Area
61.55
Rotatable Bonds
3
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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