Molecule

ID:591

General Information
Structure
MolImage
Molecular Formula
C₉H₂₃NO₇P₂
Molecular Mass
319.228942
Exact Mass
319.09497534
Charge
0
InChI
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKey
MPBVHIBUJCELCL-UHFFFAOYSA-N
Canonic Smiles
CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
Isomeric Smiles
P(=O)(O)(O)C(P(=O)(O)O)(O)CCN(CCCCC)C
Calculated Properties
JChem
Acid pKa
0.6608223
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.524289
LogD (pH = 7.4)
-4.8642755
Log P
-2.4814348
Molar Refractivity
71.1627
Polarizability
28.144053
Polar Surface Area
138.53
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.26
LOG S
-1.38
Solubility (Water)
1.34e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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