Molecule

ID:6296

General Information
Structure
Molecular Formula
C₁₀H₁₃BClNO₃
Molecular Mass
241.47912
Exact Mass
241.06770136
Charge
0
InChI
InChI=1S/C10H13BClNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10,15-16H,6H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey
RXLZVMNEWVUOSX-JTQLQIEISA-N
Canonic Smiles
OB([C@H](Cc1ccc(cc1)Cl)NC(=O)C)O
Isomeric Smiles
c1(ccc(cc1)Cl)C[C@H](NC(=O)C)B(O)O
Calculated Properties
JChem
Acid pKa
14.55575
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8861998
LogD (pH = 7.4)
1.8862
Log P
1.8862
Molar Refractivity
57.2229
Polarizability
24.024412
Polar Surface Area
69.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.76
LOG S
-3.11
Solubility (Water)
2.15e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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