Molecule

ID:549

General Information
Structure
MolImage
Molecular Formula
C₅H₁₅N₃O₈P₂
Molecular Mass
307.135422
Exact Mass
307.03343772
Charge
0
InChI
InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)
InChIKey
ZHIBQGJKHVBLJJ-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(O)O.OP(=O)(O)O.NCCc1cnc[nH]1
Isomeric Smiles
P(=O)(O)(O)O.P(=O)(O)(O)O.[nH]1c(CCN)cnc1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.71
LogD (pH = 5.5)
-4.29
Log P
-0.70
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.43
Polar Surface Area
54.70
Polarizability
12.08
Molar Refractivity
31.66
LOG S
-0.09
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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