Molecule
ID:123058
General Information
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3,(H2,14,15)
InChIKey
PJYFMJRIZIWLNV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1N)cc(cc2)Cl
Isomeric Smiles
c1(c(c2c(nc1)ccc(c2)Cl)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.497919
LogD (pH = 7.4)
2.9068165
Log P
2.916304
Molar Refractivity
66.2584
Polarizability
26.204329
Polar Surface Area
65.21
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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