Molecule

ID:5527

General Information
Structure
MolImage
Molecular Formula
C₁₅H₃₃O₄P
Molecular Mass
308.393881
Exact Mass
308.21164617
Charge
0
InChI
InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
InChIKey
IJNCEETVCWDDQB-KFWWJZLASA-N
Canonic Smiles
C[C@H](CCCC(C)C)CCC[C@H](C[C@H](P(=O)(O)O)O)C
Isomeric Smiles
P(=O)(O)(O)[C@H](O)C[C@H](C)CCC[C@H](C)CCCC(C)C
Calculated Properties
JChem
Acid pKa
1.3001168
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.4978548
LogD (pH = 7.4)
1.3662266
Log P
3.8000712
Molar Refractivity
83.1105
Polarizability
33.155327
Polar Surface Area
77.76
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-3.45
Solubility (Water)
1.09e-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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