Molecule

ID:5111

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BNO₆
Molecular Mass
267.04296
Exact Mass
267.09141757
Charge
0
InChI
InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKey
MSRKDROGGGBNIX-VIFPVBQESA-N
Canonic Smiles
CC(=O)N[C@H](B(O)O)Cc1cccc(c1O)C(=O)O
Isomeric Smiles
C([C@H](NC(=O)C)B(O)O)c1cccc(C(=O)O)c1O
Calculated Properties
JChem
Acid pKa
2.7587004
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.4452255
LogD (pH = 7.4)
-2.3861651
Log P
1.2497
Molar Refractivity
61.6552
Polarizability
25.181978
Polar Surface Area
127.09
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.16
LOG S
-2.59
Solubility (Water)
6.80e-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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