Molecule

ID:13431

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)
InChIKey
JYSWEDYPQJOEPO-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CC(=O)O)C
Isomeric Smiles
n1(nc(cc1C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9354093
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4944267
LogD (pH = 7.4)
-3.051985
Log P
-0.2844872
Molar Refractivity
50.7872
Polarizability
14.914391
Polar Surface Area
55.12
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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