Molecule

ID:86690

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃Cl₂N₃O₃
Molecular Mass
378.20942
Exact Mass
377.03339665
Charge
0
InChI
InChI=1S/C17H13Cl2N3O3/c1-24-9-12-8-15(23)22-17(20-12)10-6-14(19)21-16(7-10)25-13-4-2-11(18)3-5-13/h2-8H,9H2,1H3,(H,20,22,23)
InChIKey
CRMADLHIHKMRTO-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(O)nc(n1)c1cc(Cl)nc(c1)Oc1ccc(cc1)Cl
Isomeric Smiles
n1c(nc(cc1O)COC)c1cc(nc(c1)Oc1ccc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.424466
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.9860196
LogD (pH = 7.4)
4.9860168
Log P
4.9860206
Molar Refractivity
106.541
Polarizability
37.077763
Polar Surface Area
77.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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