Molecule

ID:17943

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h1-5H2,(H,10,11)(H,12,13)
InChIKey
NFNLJMOKEMQHAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc2c1CCCCC2
Isomeric Smiles
c12c(n[nH]c1C(=O)O)CCCCC2
Calculated Properties
JChem
Acid pKa
3.1590378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3370457
LogD (pH = 7.4)
-1.4711384
Log P
1.9817796
Molar Refractivity
48.7443
Polarizability
17.846695
Polar Surface Area
65.98
Rotatable Bonds
1
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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