Molecule
ID:55980
General Information
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c11-9-4-2-1-3-8(9)10(13)12-7-5-6-7/h1-4,7H,5-6,11H2,(H,12,13)
InChIKey
YGCVNEQVUUMKJL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)NC1CC1
Isomeric Smiles
C(=O)(c1c(N)cccc1)NC1CC1
Calculated Properties
JChem
Acid pKa
15.505978
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3332903
LogD (pH = 7.4)
1.3341893
Log P
1.3342007
Molar Refractivity
51.9447
Polarizability
19.095978
Polar Surface Area
55.12
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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