Molecule
ID:123862
General Information
Molecular Formula
C₁₀H₁₂N₂O
Molecular Mass
176.21508
Exact Mass
176.09496301
Charge
0
InChI
InChI=1S/C10H12N2O/c11-7-10(13)12-6-5-8-3-1-2-4-9(8)12/h1-4H,5-7,11H2
InChIKey
WLXBBTRDAKJZQM-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)N1CCc2c1cccc2
Isomeric Smiles
N1(c2c(CC1)cccc2)C(=O)CN
Calculated Properties
JChem
Acid pKa
17.715267
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1765935
LogD (pH = 7.4)
-0.48213258
Log P
0.19078092
Molar Refractivity
50.7062
Polarizability
19.683668
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
No Data Available
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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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