Molecule

ID:58124

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO
Molecular Mass
175.22702
Exact Mass
175.09971404
Charge
0
InChI
InChI=1S/C11H13NO/c1-7-4-3-5-9-8(2)10(6-13)12-11(7)9/h3-5,12-13H,6H2,1-2H3
InChIKey
SCUOUCJBZPYSBP-UHFFFAOYSA-N
Canonic Smiles
OCc1[nH]c2c(c1C)cccc2C
Isomeric Smiles
c1cc(c2[nH]c(c(c2c1)C)CO)C
Calculated Properties
JChem
Acid pKa
14.827677
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.251502
LogD (pH = 7.4)
2.251502
Log P
2.251502
Molar Refractivity
53.9203
Polarizability
21.566017
Polar Surface Area
36.02
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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