Molecule

ID:16461

General Information
Structure
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12/h1-6,9,13-14H,7-8H2
InChIKey
NTXMEXFAECISTB-UHFFFAOYSA-N
Canonic Smiles
c1coc(c1)C1NCCc2c1cccc2
Isomeric Smiles
C1(c2c(CCN1)cccc2)c1ccco1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.44248748
LogD (pH = 7.4)
2.0663202
Log P
2.41597
Molar Refractivity
59.2893
Polarizability
23.033876
Polar Surface Area
25.17
Rotatable Bonds
1
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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