Molecule

ID:77064

General Information
Structure
Molecular Formula
C₁₇H₁₆N₂O₅
Molecular Mass
328.31934
Exact Mass
328.10592162
Charge
0
InChI
InChI=1S/C17H16N2O5/c1-22-13-8-15(24-3)14(23-2)7-10(13)16-18-11-5-4-9(17(20)21)6-12(11)19-16/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKey
TUTIMRMHFNTNKL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1c1nc2c([nH]1)ccc(c2)C(=O)O)OC
Isomeric Smiles
[nH]1c2ccc(cc2nc1c1cc(c(cc1OC)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2691917
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.76321894
LogD (pH = 7.4)
-0.7892866
Log P
1.8220247
Molar Refractivity
96.7159
Polarizability
34.796124
Polar Surface Area
93.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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