Molecule

ID:133199

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₅NaO₈P
Molecular Mass
438.284951
Exact Mass
438.07906847
Charge
0
InChI
InChI=1S/C14H18N5O8P.Na/c1-2-3-7(20)26-10-9-6(4-24-28(22,23)27-9)25-13(10)19-5-16-8-11(19)17-14(15)18-12(8)21;/h5-6,9-10,13H,2-4H2,1H3,(H,22,23)(H3,15,17,18,21);
InChIKey
WFLXBEJCVFJMKW-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1[nH]c(N)nc2=O.[Na]
Isomeric Smiles
CCCC(=O)OC1C2C(COP(=O)(O2)O)OC1n1cnc2c1[nH]c(nc2=O)N.[Na]
Calculated Properties
JChem
Acid pKa
1.7617959
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-2.1855597
LogD (pH = 7.4)
-2.3010628
Log P
-0.76813376
Molar Refractivity
89.661
Polarizability
35.361202
Polar Surface Area
176.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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