Molecule

ID:34871

General Information
Structure
Molecular Formula
C₁₇H₁₄N₂O₃
Molecular Mass
294.30466
Exact Mass
294.10044232
Charge
0
InChI
InChI=1S/C17H14N2O3/c1-22-12-6-4-5-11(9-12)19-16-14-8-3-2-7-13(14)15(10-18-16)17(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKey
JISALRNAGIYGKP-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Nc1ncc(c2c1cccc2)C(=O)O
Isomeric Smiles
c1(c2c(c(nc1)Nc1cc(OC)ccc1)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2555254
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5547603
LogD (pH = 7.4)
0.1732567
Log P
1.8165212
Molar Refractivity
82.8704
Polarizability
32.514275
Polar Surface Area
71.45
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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