Molecule
ID:91964
General Information
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c12-10-6-3-4-8(10)9-5-1-2-7-11-9/h1-2,5,7-8H,3-4,6H2
InChIKey
QCZFQABYDNWRHN-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC1c1ccccn1
Isomeric Smiles
n1c(cccc1)C1CCCC1=O
Calculated Properties
JChem
Acid pKa
14.508222
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8645409
LogD (pH = 7.4)
1.8882818
Log P
1.8885938
Molar Refractivity
45.787
Polarizability
17.976313
Polar Surface Area
29.96
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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