Molecule
ID:73612
General Information
Molecular Formula
C₉H₁₀N₂O
Molecular Mass
162.1885
Exact Mass
162.07931295
Charge
0
InChI
InChI=1S/C9H10N2O/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
InChIKey
QKKGTRSHKSWYAK-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1c1ccccc1
Isomeric Smiles
N1(c2ccccc2)C(=O)NCC1
Calculated Properties
JChem
Acid pKa
15.5853405
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.79362786
LogD (pH = 7.4)
0.79362786
Log P
0.79362786
Molar Refractivity
45.6413
Polarizability
17.453514
Polar Surface Area
32.34
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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