Molecule

ID:60950

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O
Molecular Mass
199.20866
Exact Mass
199.07456192
Charge
0
InChI
InChI=1S/C11H9N3O/c1-7-6-10(15)14-9-5-3-2-4-8(9)13-11(14)12-7/h2-6H,1H3,(H,12,13)
InChIKey
GGBPUPFQFFGKLR-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)n2c([nH]1)nc1c2cccc1
Isomeric Smiles
n12c(nc3c2cccc3)[nH]c(cc1=O)C
Calculated Properties
JChem
Acid pKa
11.003841
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8846682
LogD (pH = 7.4)
1.8845696
Log P
1.8846724
Molar Refractivity
58.0891
Polarizability
22.233421
Polar Surface Area
46.92
Rotatable Bonds
0
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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