Molecule
ID:14538
General Information
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12)
InChIKey
LWXNHFZBFJMHGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1CCCC2
Isomeric Smiles
c1(n[nH]c2c1CCCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1590366
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7718563
LogD (pH = 7.4)
-2.1817386
Log P
1.181184
Molar Refractivity
43.9375
Polarizability
16.016872
Polar Surface Area
65.98
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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