Molecule

ID:46069

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-2-6-12-10(4-1)5-3-7-13(12)15-11-8-14-9-11/h1-7,11,14H,8-9H2
InChIKey
FDAXLMTUXIJIFR-UHFFFAOYSA-N
Canonic Smiles
N1CC(C1)Oc1cccc2c1cccc2
Isomeric Smiles
c1(OC2CNC2)c2c(ccc1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5123936
LogD (pH = 7.4)
1.1428154
Log P
2.32889
Molar Refractivity
59.397
Polarizability
24.923733
Polar Surface Area
21.26
Rotatable Bonds
2
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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