Molecule

ID:131997

General Information
Structure
Molecular Formula
C₁₄H₁₈N₅NaO₇P
Molecular Mass
422.285551
Exact Mass
422.08415385
Charge
0
InChI
InChI=1S/C14H18N5O7P.Na/c1-2-3-8(20)25-11-10-7(4-23-27(21,22)26-10)24-14(11)19-6-18-9-12(15)16-5-17-13(9)19;/h5-7,10-11,14H,2-4H2,1H3,(H,21,22)(H2,15,16,17);
InChIKey
QSEXPGXXMNULPU-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2N.[Na]
Isomeric Smiles
CCCC(=O)OC1C2C(COP(=O)(O2)O)OC1n1cnc2c1ncnc2N.[Na]
Calculated Properties
JChem
Acid pKa
1.832114
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-2.1825588
LogD (pH = 7.4)
-2.1092844
Log P
-2.4338844
Molar Refractivity
88.6689
Polarizability
35.380054
Polar Surface Area
160.91
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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