Molecule

ID:63384

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BN₂O₂
Molecular Mass
244.09728
Exact Mass
244.13830819
Charge
0
InChI
InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9-8-15-16-11(9)10/h5-8H,1-4H3,(H,15,16)
InChIKey
KZRYMNAPWVDMDN-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cccc2c1[nH]nc2
Isomeric Smiles
c1cc(B2OC(C)(C)C(C)(C)O2)c2c(cn[nH]2)c1
Calculated Properties
JChem
Acid pKa
10.437318
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3223917
LogD (pH = 7.4)
3.3220112
Log P
3.3224
Molar Refractivity
65.7282
Polarizability
28.333002
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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