Molecule

ID:34931

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₄
Molecular Mass
312.31994
Exact Mass
312.111007
Charge
0
InChI
InChI=1S/C17H16N2O4/c20-14(21)9-5-11-19-16-13(8-4-10-18-16)23-15(17(19)22)12-6-2-1-3-7-12/h1-4,6-8,10,15H,5,9,11H2,(H,20,21)
InChIKey
BOBQOIJTZCZWLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1c2ncccc2OC(C1=O)c1ccccc1
Isomeric Smiles
N1(C(=O)C(Oc2c1nccc2)c1ccccc1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7198155
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.114154175
LogD (pH = 7.4)
-1.3789356
Log P
1.7545886
Molar Refractivity
81.9945
Polarizability
31.758919
Polar Surface Area
79.73
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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