Molecule
ID:90969
General Information
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c12-9(13)7-6-10-8-4-2-1-3-5-11(7)8/h6H,1-5H2,(H,12,13)
InChIKey
KENUGPLNQCEXAG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n1CCCCC2
Isomeric Smiles
n1c2n(CCCCC2)c(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1728394
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.41329175
LogD (pH = 7.4)
-0.73319644
Log P
-0.40694234
Molar Refractivity
47.5812
Polarizability
17.845774
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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