Molecule

ID:4312

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₂O₉P
Molecular Mass
392.298301
Exact Mass
392.09846689
Charge
0
InChI
InChI=1S/C14H21N2O9P/c1-8-12(19)10(9(5-15-8)7-25-26(22,23)24)6-16-14(2,13(20)21)4-3-11(17)18/h5,16,19H,3-4,6-7H2,1-2H3,(H,17,18)(H,20,21)(H2,22,23,24)/t14-/m0/s1
InChIKey
CNIVMJHNGQZEAY-AWEZNQCLSA-N
Canonic Smiles
OC(=O)CC[C@@](C(=O)O)(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CN[C@@](C)(CCC(=O)O)C(=O)O)c1O
Calculated Properties
JChem
Acid pKa
1.004195
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-7.190311
LogD (pH = 7.4)
-9.451558
Log P
-4.2860446
Molar Refractivity
87.4925
Polarizability
34.354794
Polar Surface Area
186.51
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.0
LOG S
-2.71
Solubility (Water)
7.70e-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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