Molecule

ID:5587

General Information
Structure
Molecular Formula
C₁₅H₁₈N₂O₃
Molecular Mass
274.31502
Exact Mass
274.13174245
Charge
0
InChI
InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)
InChIKey
OMLOGGCSARAIGZ-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(CC(=O)O)c2c(c1)cc([nH]2)CC(=O)N
Isomeric Smiles
NC(=O)Cc1[nH]c2c(c1)cc(CCC)cc2CC(=O)O
Calculated Properties
JChem
Acid pKa
4.603581
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.9158134
LogD (pH = 7.4)
-0.8603071
Log P
1.8631216
Molar Refractivity
75.7026
Polarizability
30.05144
Polar Surface Area
96.18
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.77
LOG S
-3.74
Solubility (Water)
5.02e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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