Molecule

ID:3445

General Information
Structure
Molecular Formula
C₉H₁₄N₃O₇P
Molecular Mass
307.197121
Exact Mass
307.05693643
Charge
0
InChI
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8-/m1/s1
InChIKey
NCMVOABPESMRCP-GKROBHDKSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1ccc(nc1=O)N
Isomeric Smiles
Nc1nc(=O)n(cc1)[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
0.95509636
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.460119
LogD (pH = 7.4)
-5.5439005
Log P
-2.630086
Molar Refractivity
63.907
Polarizability
25.347824
Polar Surface Area
154.91
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.13
LOG S
-1.45
Solubility (Water)
1.09e+01 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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