Molecule

ID:2171

General Information
Structure
MolImage
Molecular Formula
C₉H₂₃NO₁₃P₂
Molecular Mass
415.225342
Exact Mass
415.06446306
Charge
0
InChI
InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8+,9+/m1/s1
InChIKey
ATILYNKCRYHYEP-YGBUUZGLSA-N
Canonic Smiles
OC(CN(CP(=O)(O)O)C[C@H]([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
Isomeric Smiles
OC(O)CN(C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)CP(=O)(O)O
Calculated Properties
JChem
Acid pKa
-0.7957625
H Acceptors
13
H Donor
10
LogD (pH = 5.5)
-9.466667
LogD (pH = 7.4)
-10.992268
Log P
-7.001444
Molar Refractivity
78.9022
Polarizability
32.55992
Polar Surface Area
248.91
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.94
LOG S
-1.37
Solubility (Water)
1.78e+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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