Molecule

ID:6053

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O
Molecular Mass
237.25664
Exact Mass
237.09021199
Charge
0
InChI
InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)
InChIKey
AAJXINSCZMZERD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc2cccnc2c2c1cccn2
Isomeric Smiles
CC(=O)Nc1c2cccnc2c2ncccc2c1
Calculated Properties
JChem
Acid pKa
13.534532
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4729818
LogD (pH = 7.4)
1.5255476
Log P
1.5262655
Molar Refractivity
68.7636
Polarizability
28.516363
Polar Surface Area
54.88
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.92
LOG S
-3.58
Solubility (Water)
6.30e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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