Molecule

ID:33742

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₃
Molecular Mass
272.29914
Exact Mass
272.11609238
Charge
0
InChI
InChI=1S/C15H16N2O3/c1-11-16-7-8-17(11)10-13-9-12(4-6-15(18)19)3-5-14(13)20-2/h3-9H,10H2,1-2H3,(H,18,19)/b6-4+
InChIKey
IJNCJOZURTVITM-GQCTYLIASA-N
Canonic Smiles
COc1ccc(cc1Cn1ccnc1C)/C=C/C(=O)O
Isomeric Smiles
n1(c(ncc1)C)Cc1c(ccc(/C=C/C(=O)O)c1)OC
Calculated Properties
JChem
Acid pKa
3.8509629
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.630407
LogD (pH = 7.4)
0.28649974
Log P
0.6120773
Molar Refractivity
76.4279
Polarizability
28.651318
Polar Surface Area
64.35
Rotatable Bonds
5
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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