Molecule

ID:1961

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂NO₆P
Molecular Mass
249.157741
Exact Mass
249.04022374
Charge
0
InChI
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
InChIKey
WHOMFKWHIQZTHY-UHFFFAOYSA-N
Canonic Smiles
OCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CO)c1O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.18
LogD (pH = 5.5)
-3.53
Log P
-3.43
Rotatable Bonds
4
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
1.74
Polar Surface Area
120.11
Polarizability
21.71
Molar Refractivity
54.98
LOG S
1.51
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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