Molecule

ID:2979

General Information
Structure
Molecular Formula
C₁₄H₂₂N₃O₈P
Molecular Mass
391.313541
Exact Mass
391.11445131
Charge
0
InChI
InChI=1S/C14H22N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,12,17-18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+/t12-/m1/s1
InChIKey
ZYLUFTNLRAGXLR-FXMSTWTQSA-N
Canonic Smiles
NCCO/C=C/[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CN[C@H](/C=C/OCCN)C(=O)O)c1O
Calculated Properties
JChem
Acid pKa
1.0788691
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-8.066612
LogD (pH = 7.4)
-8.331089
Log P
-8.074544
Molar Refractivity
91.0816
Polarizability
35.685677
Polar Surface Area
184.46
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.03
LOG S
-2.95
Solubility (Water)
4.36e-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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