Molecule

ID:3112

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₀N₂O₉P₂
Molecular Mass
386.232022
Exact Mass
386.06440349
Charge
0
InChI
InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
InChIKey
JMZWWHLIKAYMPJ-SSDOTTSWSA-N
Canonic Smiles
C[C@@H](OP(=O)(O)O)CNCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
C[C@H](CNCc1c(O)c(C)ncc1COP(=O)(O)O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.3020657
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.779633
LogD (pH = 7.4)
-6.410463
Log P
-4.0974116
Molar Refractivity
82.9943
Polarizability
32.75782
Polar Surface Area
178.67
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.58
LOG S
-2.17
Solubility (Water)
2.62e+00 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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