Molecule

ID:119904

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c15-10(16)8-2-4-9(5-3-8)14-11-12-6-1-7-13-11/h1-7H,(H,15,16)(H,12,13,14)
InChIKey
ZBDXNIXEOKDJKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Nc1ncccn1
Isomeric Smiles
c1(Nc2ccc(C(=O)O)cc2)ncccn1
Calculated Properties
JChem
Acid pKa
4.5853534
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.86065
LogD (pH = 7.4)
-0.91428775
Log P
1.8260301
Molar Refractivity
58.4107
Polarizability
21.615213
Polar Surface Area
75.11
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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