Molecule

ID:17757

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c15-10(16)6-3-5-9-13-11(14-17-9)8-4-1-2-7-12-8/h1-2,4,7H,3,5-6H2,(H,15,16)
InChIKey
BWRRWBIBNBVHQF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1ccccn1
Isomeric Smiles
c1(c2ccccn2)nc(on1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.157384
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.36884937
LogD (pH = 7.4)
-1.3536603
Log P
1.7283181
Molar Refractivity
69.4913
Polarizability
22.765852
Polar Surface Area
89.11
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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