Molecule

ID:40947

General Information
Structure
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3,11H2
InChIKey
IDNLVJHOEZJNHW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)C(=O)CCC2
Isomeric Smiles
c12C(=O)CCCc1ccc(c2)N
Calculated Properties
JChem
Acid pKa
16.742336
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4493489
LogD (pH = 7.4)
1.4521627
Log P
1.4521987
Molar Refractivity
49.0271
Polarizability
18.154629
Polar Surface Area
43.09
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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