Molecule

ID:75989

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇NO₅
Molecular Mass
375.37408
Exact Mass
375.11067265
Charge
0
InChI
InChI=1S/C22H17NO5/c24-15-10-13(21(25)26)9-14(11-15)23-22(27)28-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,24H,12H2,(H,23,27)(H,25,26)
InChIKey
WGBZDECNYLZYRE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(O)cc(c1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N(c1cc(cc(c1)C(=O)O)O)C(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.6819353
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.5538175
LogD (pH = 7.4)
1.0508825
Log P
4.370156
Molar Refractivity
104.7941
Polarizability
40.466442
Polar Surface Area
95.86
Rotatable Bonds
5
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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