Molecule

ID:71343

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅BN₂O₂
Molecular Mass
194.0386
Exact Mass
194.12265813
Charge
0
InChI
InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h5-6H,1-4H3,(H,11,12)
InChIKey
KWLOIDOKWUESNM-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cc[nH]n1
Isomeric Smiles
B1(c2n[nH]cc2)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
10.686179
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9263906
LogD (pH = 7.4)
2.926177
Log P
2.9264
Molar Refractivity
49.714
Polarizability
20.823708
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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