Molecule
ID:16983
General Information
Molecular Formula
C₁₃H₁₇NO
Molecular Mass
203.28018
Exact Mass
203.13101417
Charge
0
InChI
InChI=1S/C13H17NO/c1-10(2)14-7-3-4-12-8-11(9-15)5-6-13(12)14/h5-6,8-10H,3-4,7H2,1-2H3
InChIKey
ARIVOFOKXXHVJN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)CCCN2C(C)C
Isomeric Smiles
c12c(cc(cc2)C=O)CCCN1C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.03919
LogD (pH = 7.4)
3.0514734
Log P
3.0516322
Molar Refractivity
64.1486
Polarizability
23.608648
Polar Surface Area
20.31
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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