Molecule

ID:60658

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉NO₂
Molecular Mass
245.31686
Exact Mass
245.14157885
Charge
0
InChI
InChI=1S/C15H19NO2/c1-5-10-6-11-9(2)8-15(3,4)16-13(11)12(7-10)14(17)18/h6-8,16H,5H2,1-4H3,(H,17,18)
InChIKey
NYBZVKNLJUZWBV-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(C(=O)O)c2c(c1)C(=CC(N2)(C)C)C
Isomeric Smiles
c12c(C(=O)O)cc(cc1C(=CC(N2)(C)C)C)CC
Calculated Properties
JChem
Acid pKa
4.6925135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0215783
LogD (pH = 7.4)
1.2713239
Log P
4.0692863
Molar Refractivity
75.3624
Polarizability
27.545439
Polar Surface Area
49.33
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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