Molecule

ID:28608

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₃
Molecular Mass
271.27132
Exact Mass
271.09569129
Charge
0
InChI
InChI=1S/C14H13N3O3/c18-12(19)6-10-8-17-13(16-14(10)20)11(7-15-17)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,16,20)(H,18,19)
InChIKey
ZFAMMRGEEVTFFV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1Cn2ncc(c2NC1=O)c1ccccc1
Isomeric Smiles
c12NC(=O)C(Cn2ncc1c1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.0341177
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4973653
LogD (pH = 7.4)
-2.1591427
Log P
0.98098755
Molar Refractivity
83.1951
Polarizability
28.280931
Polar Surface Area
84.22
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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