Molecule

ID:16982

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO
Molecular Mass
203.28018
Exact Mass
203.13101417
Charge
0
InChI
InChI=1S/C13H17NO/c1-2-7-14-8-3-4-12-9-11(10-15)5-6-13(12)14/h5-6,9-10H,2-4,7-8H2,1H3
InChIKey
BLVSBKBIMXVVOY-UHFFFAOYSA-N
Canonic Smiles
CCCN1CCCc2c1ccc(c2)C=O
Isomeric Smiles
c12c(cc(cc2)C=O)CCCN1CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.13941
LogD (pH = 7.4)
3.157346
Log P
3.1575794
Molar Refractivity
64.2538
Polarizability
23.608772
Polar Surface Area
20.31
Rotatable Bonds
3
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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