Molecule

ID:78424

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
InChIKey
VFRCNXKYZVQYLX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(CN)O)OC
Isomeric Smiles
O(c1ccc(cc1C(CN)O)OC)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.05
LogD (pH = 5.5)
-2.61
Log P
0.15
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.59
Polar Surface Area
64.71
Polarizability
20.99
Molar Refractivity
53.42
LOG S
-1.05
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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