Molecule

ID:1583

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₂O₉P
Molecular Mass
378.271721
Exact Mass
378.08281683
Charge
0
InChI
InChI=1S/C13H19N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4,10,15,18H,2-3,5-6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/t10-/m1/s1
InChIKey
JMRKOGDJNHPMHS-SNVBAGLBSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CN[C@H](CCC(=O)O)C(=O)O)c1O
Calculated Properties
JChem
Acid pKa
0.97673905
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-7.7102485
LogD (pH = 7.4)
-9.914324
Log P
-4.763644
Molar Refractivity
82.7792
Polarizability
32.551052
Polar Surface Area
186.51
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.14
LOG S
-2.66
Solubility (Water)
8.19e-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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