Molecule

ID:85013

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀NNaO₂
Molecular Mass
187.17097
Exact Mass
187.06092285
Charge
0
InChI
InChI=1S/C9H10NO2.Na/c10-6-2-3-7-8(11)4-1-5-9(7)12;/h1-5H2;/q-1;+1
InChIKey
BTZUHNSFIULTMW-UHFFFAOYSA-N
Canonic Smiles
N#CCC[C-]1C(=O)CCCC1=O.[Na+]
Isomeric Smiles
N#CCC[C-]1C(=O)CCCC1=O.[Na+]
Calculated Properties
JChem
Acid pKa
3.3709166
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.8253218
LogD (pH = 7.4)
-1.1034139
Log P
0.9907416
Molar Refractivity
42.2402
Polarizability
16.475628
Polar Surface Area
57.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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