Molecule

ID:38291

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₄O₃
Molecular Mass
246.2221
Exact Mass
246.0752902
Charge
0
InChI
InChI=1S/C11H10N4O3/c16-10(17)7-15-6-8(5-13-15)14-11(18)9-3-1-2-4-12-9/h1-6H,7H2,(H,14,18)(H,16,17)
InChIKey
KJVWVQWPFNVNOO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ncc(c1)NC(=O)c1ccccn1
Isomeric Smiles
n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8990011
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.430615
LogD (pH = 7.4)
-3.3480644
Log P
0.015750488
Molar Refractivity
74.0506
Polarizability
23.154583
Polar Surface Area
97.11
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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