Molecule

ID:4152

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂BNO₄
Molecular Mass
172.97478
Exact Mass
173.08593827
Charge
0
InChI
InChI=1S/C6H12BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h2,4-5,11-12H,1,3,8H2,(H,9,10)/b4-2+/t5-/m0/s1
InChIKey
PZHKTUVCRZTDBK-FYTLMZHYSA-N
Canonic Smiles
OB(/C=C/CC[C@@H](C(=O)O)N)O
Isomeric Smiles
N[C@@H](CC/C=C/B(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9120799
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.8810217
LogD (pH = 7.4)
-2.8837407
Log P
-2.881041
Molar Refractivity
38.9031
Polarizability
16.864058
Polar Surface Area
103.78
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.91
LOG S
-2.25
Solubility (Water)
1.17e+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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