Molecule

ID:3195

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂NO₄P
Molecular Mass
229.169641
Exact Mass
229.0503945
Charge
0
InChI
InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
InChIKey
NSJSAHCLJYVEDM-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(Oc1cccc2c1NCCC2)O
Isomeric Smiles
C1Cc2c(NC1)c(ccc2)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.1931447
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.92237794
LogD (pH = 7.4)
-2.143992
Log P
0.4005644
Molar Refractivity
57.0162
Polarizability
21.149471
Polar Surface Area
78.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.11
LOG S
-1.89
Solubility (Water)
2.94e+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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