Molecule

ID:38826

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₇NO₆
Molecular Mass
403.38418
Exact Mass
403.10558727
Charge
0
InChI
InChI=1S/C23H17NO6/c25-21(26)13-9-10-18(22(27)28)20(11-13)24-23(29)30-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,29)(H,25,26)(H,27,28)
InChIKey
XCXYWQCQTBCRHC-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1C(=O)O)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6791654
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.27413374
LogD (pH = 7.4)
-2.2079203
Log P
4.3313036
Molar Refractivity
110.0694
Polarizability
42.19639
Polar Surface Area
112.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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