Molecule

ID:61072

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-9-11(12(17)18)8-15-13(16-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKey
ABLBDYTXAHBWRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1C)NCc1ccccc1
Isomeric Smiles
c1(c(nc(nc1)NCc1ccccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9023085
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.05582905
LogD (pH = 7.4)
-1.5772673
Log P
1.3975506
Molar Refractivity
69.3224
Polarizability
25.216896
Polar Surface Area
75.11
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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