Molecule

ID:92702

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BN₂O₅
Molecular Mass
238.00504
Exact Mass
238.07610186
Charge
0
InChI
InChI=1S/C9H11BN2O5/c1-2-11-9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,2H2,1H3,(H,11,13)
InChIKey
FWBAGEDRZQWROK-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O
Isomeric Smiles
B(c1cc(cc(c1)[N+](=O)[O-])C(=O)NCC)(O)O
Calculated Properties
JChem
Acid pKa
8.243044
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.8327201
LogD (pH = 7.4)
0.7755393
Log P
0.8335
Molar Refractivity
55.6477
Polarizability
22.036148
Polar Surface Area
112.7
Rotatable Bonds
4
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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