Molecule

ID:77067

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂O₄
Molecular Mass
312.31994
Exact Mass
312.111007
Charge
0
InChI
InChI=1S/C17H16N2O4/c1-3-23-15-9-10(5-7-14(15)22-2)16-18-12-6-4-11(17(20)21)8-13(12)19-16/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
PHPRGXDXXVQICU-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OC)c1nc2c([nH]1)ccc(c2)C(=O)O
Isomeric Smiles
[nH]1c2ccc(cc2nc1c1ccc(c(c1)OCC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3332915
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2982832
LogD (pH = 7.4)
-0.13068138
Log P
1.6108967
Molar Refractivity
95.0013
Polarizability
34.110977
Polar Surface Area
84.44
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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