Molecule

ID:13187

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₂
Molecular Mass
154.1665
Exact Mass
154.07422757
Charge
0
InChI
InChI=1S/C7H10N2O2/c1-3-9-5(2)6(4-8-9)7(10)11/h4H,3H2,1-2H3,(H,10,11)
InChIKey
YBGPNVREQFYRCD-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cnn1CC)C(=O)O
Isomeric Smiles
c1(c(n(nc1)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2771275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6199148
LogD (pH = 7.4)
-2.8221006
Log P
0.4845912
Molar Refractivity
52.1159
Polarizability
14.897674
Polar Surface Area
55.12
Rotatable Bonds
2
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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