Molecule

ID:20158

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO
Molecular Mass
227.30158
Exact Mass
227.13101417
Charge
0
InChI
InChI=1S/C15H17NO/c1-11(2)12-3-7-14(8-4-12)17-15-9-5-13(16)6-10-15/h3-11H,16H2,1-2H3
InChIKey
BPSFDLNXDUBTKE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1ccc(cc1)C(C)C
Isomeric Smiles
c1(ccc(Oc2ccc(N)cc2)cc1)C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8622148
LogD (pH = 7.4)
3.88926
Log P
3.8896163
Molar Refractivity
71.19
Polarizability
27.279089
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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