Molecule

ID:3890

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₂O₈P
Molecular Mass
310.197761
Exact Mass
310.05660208
Charge
0
InChI
InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8-/m1/s1
InChIKey
ILSIYJVILUIVPM-VGRMVHKJSA-N
Canonic Smiles
O[C@H]1C=CN(C(=O)N1)[C@H]1C[C@H]([C@@H](O1)COP(=O)(O)O)O
Isomeric Smiles
O[C@@H]1NC(=O)N(C=C1)[C@H]1C[C@@H](O)[C@H](COP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
1.2327574
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.374826
LogD (pH = 7.4)
-5.458069
Log P
-1.9344695
Molar Refractivity
62.8035
Polarizability
25.299755
Polar Surface Area
148.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.31
LOG S
-1.5
Solubility (Water)
9.82e+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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