Molecule

ID:12937

General Information
Structure
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-8-2-4-9(5-3-8)10-6-7-11/h2-5,10-11H,6-7H2,1H3
InChIKey
YVJVQYNIANZFFM-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ccc(cc1)C
Isomeric Smiles
c1c(ccc(c1)NCCO)C
Calculated Properties
JChem
Acid pKa
15.588412
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2137053
LogD (pH = 7.4)
1.2685964
Log P
1.2693434
Molar Refractivity
47.5853
Polarizability
17.537271
Polar Surface Area
32.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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