Molecule

ID:87779

General Information
Structure
Molecular Formula
C₁₄H₂₁BN₂O₅
Molecular Mass
308.13794
Exact Mass
308.15435218
Charge
0
InChI
InChI=1S/C14H21BN2O5/c1-14(2,3)22-13(19)17-9-8-16-12(18)10-4-6-11(7-5-10)15(20)21/h4-7,20-21H,8-9H2,1-3H3,(H,16,18)(H,17,19)
InChIKey
UGXDZSTUJOMASN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NCCNC(=O)OC(C)(C)C)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCCNC(=O)OC(C)(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.598137
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.0321555
LogD (pH = 7.4)
1.0059571
Log P
1.0325
Molar Refractivity
77.4014
Polarizability
31.21072
Polar Surface Area
107.89
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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