Molecule

ID:90231

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂BClN₂O₃
Molecular Mass
300.58938
Exact Mass
300.14120065
Charge
0
InChI
InChI=1S/C13H21BN2O3.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(8-6-11)14(18)19;/h5-8,18-19H,3-4,9-10H2,1-2H3,(H,15,17);1H
InChIKey
WQYCSVUEHAFRHV-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNC(=O)c1ccc(cc1)B(O)O)CC.Cl
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCCN(CC)CC)(O)O.Cl
Calculated Properties
JChem
Acid pKa
8.465262
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.1432092
LogD (pH = 7.4)
-0.45209754
Log P
0.35632566
Molar Refractivity
72.0949
Polarizability
28.940788
Polar Surface Area
72.8
Rotatable Bonds
7
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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