Molecule
ID:74259
General Information
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c16-15-9-4-2-1-3-7(9)11-10(15)6-5-8-12(11)14-17-13-8/h5-6,16H,1-4H2
InChIKey
RCEZSSSRORSGPX-UHFFFAOYSA-N
Canonic Smiles
On1c2CCCCc2c2c1ccc1c2non1
Isomeric Smiles
n1c2c(no1)ccc1c2c2c(n1O)CCCC2
Calculated Properties
JChem
Acid pKa
13.508621
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9660733
LogD (pH = 7.4)
1.966073
Log P
1.9660733
Molar Refractivity
63.9103
Polarizability
25.271336
Polar Surface Area
64.08
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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