Molecule

ID:4129

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀NO₉P
Molecular Mass
329.240861
Exact Mass
329.08756786
Charge
0
InChI
InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7+,8+,9-,10-/m1/s1
InChIKey
QITAGYVZDNZULE-JPZACNAASA-N
Canonic Smiles
OC[C@@H]([C@H]([C@@H]1O[C@H](C[C@H]([C@@H]1NC(=O)C)O)P(=O)(O)O)O)O
Isomeric Smiles
CC(=O)N[C@H]1[C@H](O)C[C@@H](O[C@H]1[C@H](O)[C@@H](O)CO)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.3026767
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-6.698575
LogD (pH = 7.4)
-6.8314824
Log P
-4.5690837
Molar Refractivity
66.8205
Polarizability
27.514557
Polar Surface Area
176.78
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.38
LOG S
-1.04
Solubility (Water)
2.98e+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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