Molecule

ID:30

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₄NO₁₀P
Molecular Mass
385.304121
Exact Mass
385.1137826
Charge
0
InChI
InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKey
UNJJBGNPUUVVFQ-ZJUUUORDSA-N
Canonic Smiles
CCCC(=O)O[C@@H](COP(=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC
Isomeric Smiles
P(=O)(OC[C@H](OC(=O)CCC)COC(=O)CC)(OC[C@H](N)C(=O)O)O
Calculated Properties
JChem
Acid pKa
1.468034
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.3265905
LogD (pH = 7.4)
-4.6020546
Log P
-1.6207099
Molar Refractivity
81.8088
Polarizability
33.800537
Polar Surface Area
171.68
Rotatable Bonds
15
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.02
LOG S
-2.02
Solubility (Water)
3.70e+00 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
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Molecule Details
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References
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Bioactivity
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