Molecule

ID:5519

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BN₃O₃
Molecular Mass
249.07404
Exact Mass
249.12847179
Charge
0
InChI
InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
InChIKey
IIZOWFNBOXPJES-SNVBAGLBSA-N
Canonic Smiles
OC[C@@H]1COB(O1)c1ccc(cc1)CNC(=N)N
Isomeric Smiles
c1(ccc(cc1)B1O[C@@H](CO1)CO)CNC(=N)N
Calculated Properties
JChem
Acid pKa
14.6544485
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.9783994
LogD (pH = 7.4)
-0.97256964
Log P
1.5942
Molar Refractivity
72.7496
Polarizability
25.791029
Polar Surface Area
100.59
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.0
LOG S
-2.67
Solubility (Water)
5.34e-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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