Molecule

ID:50909

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-2-11-5-7(9(12)13)8(10-11)6-3-4-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKey
IKMAFDSYDTXWHQ-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1)C(=O)O)C1CC1
Isomeric Smiles
c1(c(nn(c1)CC)C1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4350243
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7626592
LogD (pH = 7.4)
-2.0766387
Log P
1.1548016
Molar Refractivity
58.9569
Polarizability
17.837137
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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