Molecule

ID:80482

General Information
Structure
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3
InChIKey
YTUXZVSDDHCTBZ-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)N(C)C
Isomeric Smiles
OCc1cc(ccc1)N(C)C
Calculated Properties
JChem
Acid pKa
15.10451
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.256366
LogD (pH = 7.4)
1.3131654
Log P
1.3139399
Molar Refractivity
47.3025
Polarizability
17.609703
Polar Surface Area
23.47
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
References
Bioactivity
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