Molecule

ID:24959

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-6(4-7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
InChIKey
HLJDXGSNNOEKJD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1cncc1)C
Isomeric Smiles
n1(cncc1)C(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.1663218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61262995
LogD (pH = 7.4)
-1.3234389
Log P
-0.5741364
Molar Refractivity
39.1123
Polarizability
15.070059
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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