Molecule

ID:597

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₇NO₇
Molecular Mass
371.34078
Exact Mass
371.10050189
Charge
0
InChI
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
RQTOOFIXOKYGAN-UHFFFAOYSA-N
Canonic Smiles
CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O
Isomeric Smiles
o1c2c(c3n(CC)c(cc(=O)c3cc2c(=O)cc1C(=O)O)C(=O)O)CCC
Calculated Properties
JChem
Acid pKa
2.2765472
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-2.950341
LogD (pH = 7.4)
-4.4912534
Log P
2.4967167
Molar Refractivity
98.086
Polarizability
35.33119
Polar Surface Area
121.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.18
LOG S
-3.91
Solubility (Water)
4.59e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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