Molecule

ID:115481

General Information
Structure
Molecular Formula
C₁₅H₁₆N₄O
Molecular Mass
268.31374
Exact Mass
268.13241115
Charge
0
InChI
InChI=1S/C15H16N4O/c1-9(2)13-11-8-16-19(14(11)15(20)18-17-13)12-7-5-4-6-10(12)3/h4-9H,1-3H3,(H,18,20)
InChIKey
JKZDCHCPRJLKMJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccccc1n1ncc2c1c(=O)[nH]nc2C(C)C
Isomeric Smiles
c12c(c(n[nH]c2=O)C(C)C)cnn1c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
10.796427
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5977952
LogD (pH = 7.4)
2.597643
Log P
2.5977972
Molar Refractivity
78.4781
Polarizability
29.360449
Polar Surface Area
59.28
Rotatable Bonds
2
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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