Molecule

ID:2849

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₂O₇P
Molecular Mass
306.209061
Exact Mass
306.06168746
Charge
0
InChI
InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKey
WVNRRNJFRREKAR-JGVFFNPUSA-N
Canonic Smiles
O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(O)O
Isomeric Smiles
Cc1cn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.3117827
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.9624457
LogD (pH = 7.4)
-3.9894483
Log P
-0.53396684
Molar Refractivity
65.491
Polarizability
25.846992
Polar Surface Area
125.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.1
LOG S
-1.67
Solubility (Water)
6.52e+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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