Molecule
ID:44652
General Information
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-7(12)11(2)9-5-3-4-8(10)6-9/h3-6H,10H2,1-2H3
InChIKey
UVSPIVSEYIORPC-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)N(C(=O)C)C
Isomeric Smiles
N(c1cc(N)ccc1)(C(=O)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.23308001
LogD (pH = 7.4)
0.24592996
Log P
0.2460963
Molar Refractivity
48.7373
Polarizability
18.186512
Polar Surface Area
46.33
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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