Molecule

ID:2101

General Information
Structure
Molecular Formula
C₂₂H₁₇O₄P
Molecular Mass
376.341741
Exact Mass
376.08644565
Charge
0
InChI
InChI=1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1
InChIKey
OFHMUASCSJJNNA-JOCHJYFZSA-N
Canonic Smiles
O=C([C@H](P(=O)(O)O)c1cccc2c1cccc2)c1ccc2c(c1)cccc2
Isomeric Smiles
P(=O)([C@@H](C(=O)c1cc2ccccc2cc1)c1cccc2c1cccc2)(O)O
Calculated Properties
JChem
Acid pKa
1.543307
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6326681
LogD (pH = 7.4)
1.5405666
Log P
3.9301057
Molar Refractivity
104.7094
Polarizability
42.83716
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.2
LOG S
-5.37
Solubility (Water)
1.60e-03 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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