Molecule

ID:3324

General Information
Structure
Molecular Formula
C₉H₁₃N₂O₁₀P
Molecular Mass
340.180681
Exact Mass
340.03078126
Charge
0
InChI
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1
InChIKey
AODYJUNLDJOADV-YHSFNTFWSA-N
Canonic Smiles
O=C1CC(=O)N(C(=O)N1)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)N1C(=O)CC(=O)NC1=O
Calculated Properties
JChem
Acid pKa
1.2243131
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-7.095206
LogD (pH = 7.4)
-9.505393
Log P
-2.9545603
Molar Refractivity
63.444
Polarizability
25.98606
Polar Surface Area
182.93
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.66
LOG S
-1.3
Solubility (Water)
1.69e+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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