Molecule

ID:39228

General Information
Structure
Molecular Formula
C₁₈H₂₂N₂O₅
Molecular Mass
346.37768
Exact Mass
346.15287181
Charge
0
InChI
InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-8-7-11-12-9-10(24-4)5-6-13(12)19-14(11)15(20)16(21)22/h5-6,9,15,19H,7-8H2,1-4H3,(H,21,22)
InChIKey
FHHQCFVVCMNABC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1CCN(C(c1[nH]2)C(=O)O)C(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc2c(c1)c1c([nH]2)C(C(=O)O)N(CC1)C(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
3.7569313
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6619063
LogD (pH = 7.4)
-0.8759254
Log P
2.4057076
Molar Refractivity
90.8678
Polarizability
36.313473
Polar Surface Area
91.86
Rotatable Bonds
4
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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