Molecule
ID:116456
General Information
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c11-8(12)7-6-2-1-4-10(6)5-3-9-7/h1-2,4,7,9H,3,5H2,(H,11,12)
InChIKey
UCOVVOQXWHGWRK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NCCn2c1ccc2
Isomeric Smiles
C1(c2n(ccc2)CCN1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7569551
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.18992
LogD (pH = 7.4)
-2.23278
Log P
-2.189664
Molar Refractivity
42.6999
Polarizability
16.655422
Polar Surface Area
54.26
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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