Molecule

ID:115414

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-7-13-14-11(15-7)10-6-8-4-2-3-5-9(8)12-10/h2-6,12H,1H3
InChIKey
FVDLKQKXFFRLGV-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(o1)c1cc2c([nH]1)cccc2
Isomeric Smiles
c1(c2[nH]c3c(c2)cccc3)nnc(o1)C
Calculated Properties
JChem
Acid pKa
11.985239
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1212834
LogD (pH = 7.4)
1.1212738
Log P
1.1212837
Molar Refractivity
67.4899
Polarizability
22.697195
Polar Surface Area
54.71
Rotatable Bonds
1
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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