Molecule

ID:65652

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BClN₂O₂
Molecular Mass
278.54234
Exact Mass
278.09933584
Charge
0
InChI
InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17)
InChIKey
ZYKSLJNKWGNLIJ-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1c[nH]c2c1cc(Cl)cn2
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)B1OC(C(O1)(C)C)(C)C)Cl
Calculated Properties
JChem
Acid pKa
12.192805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6377413
LogD (pH = 7.4)
3.6377926
Log P
3.6378
Molar Refractivity
69.4001
Polarizability
29.526688
Polar Surface Area
47.14
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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