Molecule

ID:71551

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₇
Molecular Mass
399.39394
Exact Mass
399.13180202
Charge
0
InChI
InChI=1S/C21H21NO7/c1-13(20(26)14-5-9-17(28-2)10-6-14)29-21(27)15-3-7-16(8-4-15)22-18(23)11-12-19(24)25/h3-10,13H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKey
BWYMGXYAXXHOGE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)C(OC(=O)c1ccc(cc1)NC(=O)CCC(=O)O)C
Isomeric Smiles
c1c(ccc(c1)C(=O)OC(C(=O)c1ccc(cc1)OC)C)NC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7924109
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.9730853
LogD (pH = 7.4)
-0.5832406
Log P
2.6826112
Molar Refractivity
104.6984
Polarizability
39.743763
Polar Surface Area
119.0
Rotatable Bonds
10
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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