Molecule

ID:17514

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKey
JDRIGXMTCWAPQQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)n1nc(c(c1C)Cl)C
Isomeric Smiles
n1(c2ccc(cc2)C(=O)O)c(c(c(n1)C)Cl)C
Calculated Properties
JChem
Acid pKa
4.6031137
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7019476
LogD (pH = 7.4)
-0.07382883
Log P
2.6516235
Molar Refractivity
66.2219
Polarizability
25.17513
Polar Surface Area
55.12
Rotatable Bonds
2
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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