Molecule

ID:14022

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₂
Molecular Mass
243.30098
Exact Mass
243.12592879
Charge
0
InChI
InChI=1S/C15H17NO2/c1-8-6-9(2)13-12(7-8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
InChIKey
AUAYMJLUZNBPQT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)C1C=CCC1C(N2)C(=O)O
Isomeric Smiles
C12c3c(NC(C1CC=C2)C(=O)O)c(cc(c3)C)C
Calculated Properties
JChem
Acid pKa
2.954465
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7385814
LogD (pH = 7.4)
0.10884401
Log P
2.3717074
Molar Refractivity
73.0103
Polarizability
26.693716
Polar Surface Area
49.33
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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