Molecule

ID:2298

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₁₀P₂
Molecular Mass
384.173082
Exact Mass
384.01236792
Charge
0
InChI
InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKey
LXCAIISEDMYORY-JGVFFNPUSA-N
Canonic Smiles
O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(OP(=O)(O)O)O
Isomeric Smiles
Cc1cn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)C=C2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.7510815
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-5.192448
LogD (pH = 7.4)
-5.8224525
Log P
-0.7771706
Molar Refractivity
77.0621
Polarizability
30.35652
Polar Surface Area
171.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.2
LOG S
-1.93
Solubility (Water)
4.53e+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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