Molecule

ID:30936

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-13-9-3-2-4-10(5-9)14-7-8(12)6-11/h2-5,8,12H,6-7,11H2,1H3
InChIKey
YRBCPIXBSABXLB-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1cccc(c1)OC)O
Isomeric Smiles
c1c(OCC(O)CN)cccc1OC
Calculated Properties
JChem
Acid pKa
14.095946
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7368762
LogD (pH = 7.4)
-1.6622858
Log P
0.23058453
Molar Refractivity
52.8967
Polarizability
21.196434
Polar Surface Area
64.71
Rotatable Bonds
5
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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