Molecule

ID:124712

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-7-5-10(15)14-11(13-7)8-3-2-4-9(12)6-8/h2-6H,12H2,1H3,(H,13,14,15)
InChIKey
YKEFNZSJNQANEE-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1nc(C)cc(=O)[nH]1
Isomeric Smiles
c1([nH]c(=O)cc(n1)C)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
11.3694515
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7123851
LogD (pH = 7.4)
0.7181218
Log P
0.7182372
Molar Refractivity
60.5397
Polarizability
21.626638
Polar Surface Area
67.48
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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