Molecule

ID:87783

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄BNO₅
Molecular Mass
311.09706
Exact Mass
311.09650295
Charge
0
InChI
InChI=1S/C16H14BNO5/c19-15-13-3-1-2-4-14(13)16(20)18(15)9-10-23-12-7-5-11(6-8-12)17(21)22/h1-8,21-22H,9-10H2
InChIKey
CFRXLUKYUVSWFV-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OCCN1C(=O)c2c(C1=O)cccc2)O
Isomeric Smiles
OB(c1ccc(cc1)OCCN1C(=O)c2c(cccc2)C1=O)O
Calculated Properties
JChem
Acid pKa
8.8781395
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8352193
LogD (pH = 7.4)
1.8212688
Log P
1.8354
Molar Refractivity
79.3092
Polarizability
31.319126
Polar Surface Area
87.07
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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