Molecule
ID:88699
General Information
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c13-11-6-8-12(9-7-11)10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
InChIKey
FMHLUYMKOSEANZ-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccccc1
Isomeric Smiles
N1(c2ccccc2)CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177862
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2865998
LogD (pH = 7.4)
1.3977312
Log P
1.3993492
Molar Refractivity
54.2109
Polarizability
20.570967
Polar Surface Area
23.47
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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