Molecule

ID:2390

General Information
Structure
MolImage
Molecular Formula
C₄H₁₁BO₂
Molecular Mass
101.93994
Exact Mass
102.08520999
Charge
0
InChI
InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
InChIKey
QPKFVRWIISEVCW-UHFFFAOYSA-N
Canonic Smiles
CCCCB(O)O
Isomeric Smiles
CCCCB(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1707048
LogD (pH = 7.4)
1.1556697
Log P
1.1709
Molar Refractivity
24.7115
Polarizability
11.321108
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Acid pKa
8.844982
ALOGPS 2.1
Log P
0.68
LOG S
0.09
Solubility (Water)
1.26e+02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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