Molecule

ID:57797

General Information
Structure
Molecular Formula
C₁₆H₁₃N₃O₃
Molecular Mass
295.29272
Exact Mass
295.09569129
Charge
0
InChI
InChI=1S/C16H13N3O3/c20-12-5-3-4-11(8-12)18-15(21)9-19-10-17-14-7-2-1-6-13(14)16(19)22/h1-8,10,20H,9H2,(H,18,21)
InChIKey
ZUPDZQJFUVYKJT-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)NC(=O)Cn1cnc2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)c2c(nc1)cccc2)CC(=O)Nc1cc(O)ccc1
Calculated Properties
Provided by Enamine
CLogP
1.17
H Donor
2
Polar Surface Area
82.00
Rotatable Bonds
3
JChem
Log P
1.56
LogD (pH = 7.4)
1.55
LogD (pH = 5.5)
1.49
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Polar Surface Area
82.00
Molar Refractivity
84
Polarizability
29.31
Acid pKa
9.23
Lipinski's Rule of Five
true
LOG S
-3.56
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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