Molecule

ID:4687

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃NO₇
Molecular Mass
343.28762
Exact Mass
343.06920176
Charge
0
InChI
InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)
InChIKey
VOKATEXROYSXDW-UHFFFAOYSA-N
Canonic Smiles
O/N=C/1\c2cc(OCC(=O)O)ccc2c2c1cc(OCC(=O)O)cc2
Isomeric Smiles
OC(=O)COc1cc2c(cc1)c1c(/C/2=N\O)cc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9570634
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.7129562
LogD (pH = 7.4)
-5.294165
Log P
1.5694575
Molar Refractivity
84.629
Polarizability
33.582794
Polar Surface Area
125.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.47
LOG S
-3.62
Solubility (Water)
8.29e-02 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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