Molecule

ID:2553

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆N₂O₆
Molecular Mass
368.34014
Exact Mass
368.10083624
Charge
0
InChI
InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
InChIKey
LCTWZJKHOGKNMX-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCO2)C(=O)O
Isomeric Smiles
c1c2OCOc2ccc1c1c(C(=O)O)[nH]nc1c1cc(CC)c(O)cc1O
Calculated Properties
JChem
Acid pKa
3.4712832
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.4884466
LogD (pH = 7.4)
0.10698906
Log P
3.5094078
Molar Refractivity
96.1504
Polarizability
38.65746
Polar Surface Area
124.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.06
LOG S
-3.36
Solubility (Water)
1.60e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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