Molecule

ID:110414

General Information
Structure
MolImage
Molecular Formula
C₈H₂₆N₆O₃
Molecular Mass
254.33044
Exact Mass
254.20663872
Charge
0
InChI
InChI=1S/C8H8O3.6H3N/c9-7(8(10)11)6-4-2-1-3-5-6;;;;;;/h1-5,7,9H,(H,10,11);6*1H3
InChIKey
QYLHJASLOPZPTR-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)C(=O)O.N.N.N.N.N.N
Isomeric Smiles
N.N.N.N.N.N.OC(C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7512336
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.85347056
LogD (pH = 7.4)
-2.3882656
Log P
0.89583564
Molar Refractivity
38.7038
Polarizability
15.161119
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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