Molecule

ID:57690

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c15-13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h1-9,14-15H,10H2
InChIKey
RPHPKMUPELFCMC-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1CNc1ccccc1
Isomeric Smiles
c1(CNc2ccccc2)c(O)cccc1
Calculated Properties
JChem
Acid pKa
9.230774
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8577683
LogD (pH = 7.4)
2.8604884
Log P
2.8669317
Molar Refractivity
62.8453
Polarizability
23.53273
Polar Surface Area
32.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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