Molecule

ID:85538

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-12/h4-6,9,13H,1-3,7-8H2
InChIKey
YNLRDTBLEOQPQL-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)N1CCCCC1
Isomeric Smiles
N1(c2cccc(c2)O)CCCCC1
Calculated Properties
JChem
Acid pKa
9.772681
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5833995
LogD (pH = 7.4)
2.6256402
Log P
2.6280904
Molar Refractivity
54.6095
Polarizability
20.554836
Polar Surface Area
23.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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