Molecule
ID:121685
General Information
Molecular Formula
C₁₆H₁₃NO₆
Molecular Mass
315.27752
Exact Mass
315.07428714
Charge
0
InChI
InChI=1S/C16H13NO6/c18-14-13-12(15(19)20)10-3-4-16(13,23-10)6-17(14)8-1-2-9-11(5-8)22-7-21-9/h1-5,10,12-13H,6-7H2,(H,19,20)/t10-,12?,13?,16-/m1/s1
InChIKey
SLPZEBLBIJOIBQ-VHBSBENZSA-N
Canonic Smiles
OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccc3c(c1)OCO3)O2
Isomeric Smiles
C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
3.4102864
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.6410134
LogD (pH = 7.4)
-2.9635718
Log P
0.43672094
Molar Refractivity
75.496
Polarizability
29.48742
Polar Surface Area
85.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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