Molecule
ID:31710
General Information
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c1-3-12-10(13)8-5-4-6-9(11)7(8)2/h4-6H,3,11H2,1-2H3,(H,12,13)
InChIKey
OEVFAXWZLAMAOR-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cccc1N)C(=O)NCC
Isomeric Smiles
c1(C(=O)NCC)c(c(N)ccc1)C
Calculated Properties
JChem
Acid pKa
15.47616
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0862191
LogD (pH = 7.4)
1.0888321
Log P
1.0888655
Molar Refractivity
54.5233
Polarizability
19.745941
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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