Molecule

ID:3703

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆O₃
Molecular Mass
148.20014
Exact Mass
148.10994437
Charge
0
InChI
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m0/s1
InChIKey
HXYCHJFUBNTKQR-BQBZGAKWSA-N
Canonic Smiles
CCCC[C@@H]([C@H](CO)O)O
Isomeric Smiles
CCCC[C@H](O)[C@@H](O)CO
Calculated Properties
JChem
Acid pKa
13.340086
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.010779279
LogD (pH = 7.4)
-0.010779771
Log P
-0.010779273
Molar Refractivity
38.6609
Polarizability
15.51123
Polar Surface Area
60.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.26
LOG S
0.15
Solubility (Water)
2.10e+02 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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