Molecule

ID:30842

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c1-12-8-9(6-7-13)10-4-2-3-5-11(10)12/h2-5,8,13H,6-7H2,1H3
InChIKey
VRCATDJGVMANRJ-UHFFFAOYSA-N
Canonic Smiles
OCCc1cn(c2c1cccc2)C
Isomeric Smiles
n1(cc(c2c1cccc2)CCO)C
Calculated Properties
JChem
Acid pKa
15.81858
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8169953
LogD (pH = 7.4)
1.8169953
Log P
1.8169953
Molar Refractivity
53.6121
Polarizability
21.564947
Polar Surface Area
25.16
Rotatable Bonds
2
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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