Molecule
ID:50412
General Information
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c13-10(12-9-6-11-7-9)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKey
OPYOGWIZRCQGOP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC1CNC1
Isomeric Smiles
C(=O)(NC1CNC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.062956
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5193222
LogD (pH = 7.4)
-1.1456249
Log P
0.5714009
Molar Refractivity
50.4587
Polarizability
19.479795
Polar Surface Area
41.13
Rotatable Bonds
2
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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