Molecule

ID:35289

General Information
Structure
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H2,1-3H3,(H,12,13)
InChIKey
NZVSMLAWSLCRFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nn(c1C)C
Isomeric Smiles
n1n(c(c(c1C)CCC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
4.4002256
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.406831
LogD (pH = 7.4)
-2.1412737
Log P
0.53478783
Molar Refractivity
60.6112
Polarizability
18.491348
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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