Molecule

ID:4619

General Information
Structure
Molecular Formula
C₁₆H₂₇O₃P
Molecular Mass
298.357541
Exact Mass
298.16978135
Charge
0
InChI
InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1
InChIKey
MMTDYBZZRYOMFD-OAHLLOKOSA-N
Canonic Smiles
CCCCCC[P@](=O)(OC[C@@H](Cc1ccccc1)C)O
Isomeric Smiles
CCCCCC[P@@](=O)(O)OC[C@H](C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
1.9566282
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9902608
LogD (pH = 7.4)
1.9662677
Log P
4.271775
Molar Refractivity
83.2999
Polarizability
33.148724
Polar Surface Area
46.53
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.86
LOG S
-3.9
Solubility (Water)
3.73e-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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