Molecule

ID:76993

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BClNO₂
Molecular Mass
253.53288
Exact Mass
253.10408687
Charge
0
InChI
InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7H,15H2,1-4H3
InChIKey
BEXOYZKPTUJSCZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2cc(c(cc2)N)Cl)OC(C1(C)C)(C)C
Calculated Properties
JChem
Acid pKa
18.854328
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6351273
LogD (pH = 7.4)
3.635199
Log P
3.6352
Molar Refractivity
65.2183
Polarizability
27.00781
Polar Surface Area
44.48
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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