Molecule

ID:16138

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-4-6(3-7(10)11)5(2)9-8-4/h3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
HHILOQLQBYEUTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1005135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2649004
LogD (pH = 7.4)
-2.9118361
Log P
-0.14670981
Molar Refractivity
40.7942
Polarizability
14.912574
Polar Surface Area
65.98
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
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Molecule Details
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References
Bioactivity
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