Molecule

ID:128409

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₇P₂
Molecular Mass
322.148302
Exact Mass
322.01197399
Charge
0
InChI
InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
InChIKey
VMMKGHQPQIEGSQ-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O
Isomeric Smiles
O=P(O)(O)C(O)(P(=O)(O)O)Cc1cnc2ccccn12
Calculated Properties
JChem
Acid pKa
0.67721444
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.379465
LogD (pH = 7.4)
-6.7224746
Log P
-3.4886603
Molar Refractivity
69.0375
Polarizability
26.405563
Polar Surface Area
152.59
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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