Molecule

ID:34874

General Information
Structure
Molecular Formula
C₂₀H₁₉NO₅
Molecular Mass
353.36856
Exact Mass
353.12632271
Charge
0
InChI
InChI=1S/C20H19NO5/c1-25-15-9-11-7-8-21-18(14(11)10-16(15)26-2)17(20(23)24)12-5-3-4-6-13(12)19(21)22/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,23,24)
InChIKey
MXBNJFLOBHEONN-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CCN1C2C(C(=O)O)c2ccccc2C1=O
Isomeric Smiles
N12C(C(c3c(C1=O)cccc3)C(=O)O)c1c(cc(c(c1)OC)OC)CC2
Calculated Properties
JChem
Acid pKa
3.7102365
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.40962714
LogD (pH = 7.4)
-1.102764
Log P
2.1985648
Molar Refractivity
94.8441
Polarizability
36.075954
Polar Surface Area
76.07
Rotatable Bonds
3
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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