Molecule

ID:13281

General Information
Structure
MolImage
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/h1,3,5,10-11H,2,4,6H2
InChIKey
WYKWUPMZBGOFOV-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc2c1NCCC2
Isomeric Smiles
c1cc(c2c(c1)CCCN2)O
Calculated Properties
JChem
Polar Surface Area
32.26
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
10.368116
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3477104
LogD (pH = 7.4)
1.6207685
Log P
1.6269158
Molar Refractivity
46.1433
Polarizability
16.78982
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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