Molecule

ID:127101

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₂
Molecular Mass
253.2958
Exact Mass
253.11027873
Charge
0
InChI
InChI=1S/C16H15NO2/c18-14-5-4-11-12(16(14)19)6-9-2-1-3-10-7-17-8-13(11)15(9)10/h1-5,13,17-19H,6-8H2/t13-/m0/s1
InChIKey
ZQTSNGJHMUKLOM-ZDUSSCGKSA-N
Canonic Smiles
Oc1c(O)ccc2c1Cc1cccc3c1[C@H]2CNC3
Isomeric Smiles
Oc1c2c(ccc1O)[C@H]1c3c(cccc3C2)CNC1
Calculated Properties
JChem
Acid pKa
9.7405205
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.55443615
LogD (pH = 7.4)
0.69050586
Log P
1.9561346
Molar Refractivity
74.8232
Polarizability
28.403387
Polar Surface Area
52.49
Rotatable Bonds
0
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
References
Bioactivity
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