Molecule

ID:129168

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₂O₄P
Molecular Mass
284.248141
Exact Mass
284.09259366
Charge
0
InChI
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)
InChIKey
QVDSEJDULKLHCG-UHFFFAOYSA-N
Canonic Smiles
CN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C
Isomeric Smiles
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
Calculated Properties
JChem
LogD (pH = 7.4)
-0.89
LogD (pH = 5.5)
-0.16
Log P
-0.14
Rotatable Bonds
5
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.74
Polar Surface Area
85.79
Polarizability
27.73
Molar Refractivity
73.30
LOG S
-1.07
Data Source
Names and Identifiers
Registration numbers
Properties
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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