Molecule

ID:33724

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₃
Molecular Mass
274.31502
Exact Mass
274.13174245
Charge
0
InChI
InChI=1S/C15H18N2O3/c1-9-10(2)16-17(11(9)3)8-13-7-12(15(18)19)5-6-14(13)20-4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKey
MFGNITQFGBSRTP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1nc(c(c1C)C)C)C(=O)O
Isomeric Smiles
n1(nc(c(c1C)C)C)Cc1cc(C(=O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
4.364664
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2697822
LogD (pH = 7.4)
-0.4719635
Log P
2.2307131
Molar Refractivity
88.0758
Polarizability
28.635988
Polar Surface Area
64.35
Rotatable Bonds
4
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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