Molecule

ID:122629

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₃
Molecular Mass
257.2845
Exact Mass
257.10519335
Charge
0
InChI
InChI=1S/C15H15NO3/c17-15(18)14-6-5-13(19-14)10-16-8-7-11-3-1-2-4-12(11)9-16/h1-6H,7-10H2,(H,17,18)
InChIKey
FSZQPQFODLZUJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CN1CCc2c(C1)cccc2
Isomeric Smiles
c1(oc(cc1)CN1Cc2c(CC1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6727645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4113353
LogD (pH = 7.4)
-0.5369469
Log P
-0.41112968
Molar Refractivity
72.0475
Polarizability
27.2038
Polar Surface Area
53.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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