Molecule

ID:4730

General Information
Structure
Molecular Formula
C₁₀H₁₄BN₃O₃
Molecular Mass
235.04746
Exact Mass
235.11282172
Charge
0
InChI
InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
InChIKey
PTRUIYBNRUNGLM-SECBINFHSA-N
Canonic Smiles
OC[C@@H]1COB(O1)c1ccc(cc1)NC(=N)N
Isomeric Smiles
c1(ccc(cc1)B1O[C@@H](CO1)CO)NC(=N)N
Calculated Properties
JChem
Acid pKa
14.653791
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.9117133
LogD (pH = 7.4)
-0.28668636
Log P
1.6426
Molar Refractivity
69.6954
Polarizability
23.958939
Polar Surface Area
100.59
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.42
LOG S
-2.54
Solubility (Water)
6.77e-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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