Molecule

ID:2914

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁O₄P
Molecular Mass
238.176401
Exact Mass
238.03949546
Charge
0
InChI
InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1
InChIKey
AXIBZLYWMBUYRV-NSHDSACASA-N
Canonic Smiles
O[C@@H](P(=O)(O)O)c1cccc2c1cccc2
Isomeric Smiles
c1cc2c(cc1)c(ccc2)[C@@H](O)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.2189187
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.124373
LogD (pH = 7.4)
-1.273027
Log P
1.179088
Molar Refractivity
59.7355
Polarizability
24.445744
Polar Surface Area
77.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.89
LOG S
-2.11
Solubility (Water)
1.83e+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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