Molecule

ID:90176

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BN₂O₄
Molecular Mass
250.0588
Exact Mass
250.11248737
Charge
0
InChI
InChI=1S/C11H15BN2O4/c1-8(15)13-14-11(16)7-4-9-2-5-10(6-3-9)12(17)18/h2-3,5-6,17-18H,4,7H2,1H3,(H,13,15)(H,14,16)
InChIKey
CCLRZQKQISTSPU-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CCC(=O)NNC(=O)C)O
Isomeric Smiles
B(c1ccc(cc1)CCC(=O)NNC(=O)C)(O)O
Calculated Properties
JChem
Acid pKa
8.728653
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.42124584
LogD (pH = 7.4)
0.4017449
Log P
0.4215
Molar Refractivity
61.2002
Polarizability
25.195883
Polar Surface Area
98.66
Rotatable Bonds
5
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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