Molecule

ID:82129

General Information
Structure
Molecular Formula
C₉H₁₁NO
Molecular Mass
149.18974
Exact Mass
149.08406398
Charge
0
InChI
InChI=1S/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h2,4,6,8,11H,1,3,5H2/t8-/m1/s1
InChIKey
YCQHYOBSOVFBEB-MRVPVSSYSA-N
Canonic Smiles
O[C@@H]1CCCc2c1nccc2
Isomeric Smiles
n1c2c(ccc1)CCC[C@H]2O
Calculated Properties
JChem
Acid pKa
13.800268
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0789084
LogD (pH = 7.4)
1.2087187
Log P
1.2106776
Molar Refractivity
42.4517
Polarizability
16.601334
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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