Molecule

ID:57419

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c13-11-10(12(16)17)8-14-15(11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,16,17)
InChIKey
BUIOXPURLQOTLB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn(c1N)CCc1ccccc1
Isomeric Smiles
c1(c(n(nc1)CCc1ccccc1)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1516886
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.58085114
LogD (pH = 7.4)
-1.107525
Log P
1.8532207
Molar Refractivity
75.5389
Polarizability
23.744097
Polar Surface Area
81.14
Rotatable Bonds
4
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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