Molecule

ID:4811

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
ASEHARDUZDZEKS-UHFFFAOYSA-N
Canonic Smiles
CCn1c2ccccc2c2c(c1=O)c(C)n[nH]2
Isomeric Smiles
c1cc2c(cc1)c1c(c(=O)n2CC)c(C)n[nH]1
Calculated Properties
JChem
Acid pKa
8.487556
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.315103
LogD (pH = 7.4)
1.282283
Log P
1.3155395
Molar Refractivity
66.6906
Polarizability
25.82716
Polar Surface Area
48.99
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.05
LOG S
-2.46
Solubility (Water)
7.83e-01 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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