Molecule

ID:2054

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄BNO₃
Molecular Mass
158.99126
Exact Mass
159.10667371
Charge
0
InChI
InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2
InChIKey
KTZDASPSWBAPAR-UHFFFAOYSA-N
Canonic Smiles
NCCCCOB1OCCO1
Isomeric Smiles
NCCCCOB1OCCO1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2118304
LogD (pH = 7.4)
-1.5044216
Log P
1.2101
Molar Refractivity
36.6315
Polarizability
16.65752
Polar Surface Area
53.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.91
LOG S
-1.33
Solubility (Water)
9.14e+00 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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