Molecule

ID:18068

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6,10H2,1H3
InChIKey
VPAHCDXFLUSULH-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)N
Isomeric Smiles
c1c(N)cccc1OCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8508352
LogD (pH = 7.4)
1.8657849
Log P
1.865979
Molar Refractivity
46.4942
Polarizability
17.674911
Polar Surface Area
35.25
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
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Molecule Details
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References
Bioactivity
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