Molecule

ID:2869

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄NO₄P
Molecular Mass
255.206921
Exact Mass
255.06604456
Charge
0
InChI
InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)
InChIKey
NKEZSFZOUIIZFL-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(OCCCc1c[nH]c2c1cccc2)O
Isomeric Smiles
[nH]1cc(c2ccccc12)CCCOP(=O)(O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.14
LogD (pH = 5.5)
-0.46
Log P
1.91
Rotatable Bonds
5
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
1.80
Polar Surface Area
82.55
Polarizability
24.68
Molar Refractivity
64.19
LOG S
-1.52
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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