Molecule

ID:53147

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆BN₃O₂
Molecular Mass
221.06394
Exact Mass
221.13355717
Charge
0
InChI
InChI=1S/C10H16BN3O2/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-6H,1-4H3,(H2,12,13,14)
InChIKey
BPQVMIDUTRJYSC-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cnc(nc1)N
Isomeric Smiles
c1nc(ncc1B1OC(C(O1)(C)C)(C)C)N
Calculated Properties
JChem
Acid pKa
15.448784
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6639808
LogD (pH = 7.4)
1.664296
Log P
1.6643
Molar Refractivity
57.0238
Polarizability
23.362719
Polar Surface Area
70.26
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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