Molecule

ID:1796

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₂O₇P
Molecular Mass
358.283621
Exact Mass
358.09298759
Charge
0
InChI
InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13+,14+/m0/s1
InChIKey
ZMRGXEJKZPRBPJ-IGQOVBAYSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1cc(C)c(c2)C)COP(=O)(O)O
Isomeric Smiles
Cc1cc2c(cc1C)n(cn2)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2246977
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.6387858
LogD (pH = 7.4)
-2.9147925
Log P
-1.5136584
Molar Refractivity
82.5201
Polarizability
33.609135
Polar Surface Area
134.27
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.32
LOG S
-2.37
Solubility (Water)
1.53e+00 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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