Molecule

ID:30566

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5H,6,11H2,1-3H3
InChIKey
CXFDSHYASCMRFH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1CN)OC
Isomeric Smiles
c1c(c(cc(c1OC)OC)CN)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.245635
LogD (pH = 7.4)
-0.8551778
Log P
0.62600046
Molar Refractivity
53.921
Polarizability
21.248447
Polar Surface Area
53.71
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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