Molecule

ID:21933

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-11-5-6-12-9-4-2-3-8(10)7-9/h2-4,7H,5-6,10H2,1H3
InChIKey
RNNUSMIPHMAFKN-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cccc(c1)N
Isomeric Smiles
c1c(N)cccc1OCCOC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9271272
LogD (pH = 7.4)
0.93951285
Log P
0.93967307
Molar Refractivity
48.2651
Polarizability
18.360353
Polar Surface Area
44.48
Rotatable Bonds
4
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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