Molecule
ID:117220
General Information
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-9(2,3)7-5-12-8(11)6(7)4-10/h5H,11H2,1-3H3
InChIKey
VGSLQRRXQXCXMJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)occ1C(C)(C)C
Isomeric Smiles
c1(c(coc1N)C(C)(C)C)C#N
Calculated Properties
JChem
Acid pKa
16.550085
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7750088
LogD (pH = 7.4)
1.7750088
Log P
1.7750088
Molar Refractivity
46.9126
Polarizability
17.458555
Polar Surface Area
62.95
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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