Molecule
ID:124403
General Information
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-18-12-5-4-9(14)7-11(12)13(17)16-10-3-2-6-15-8-10/h2-8H,14H2,1H3,(H,16,17)
InChIKey
RIEXTPKPELUDMG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)Nc1cccnc1)N
Isomeric Smiles
c1(C(=O)Nc2cnccc2)c(ccc(c1)N)OC
Calculated Properties
JChem
Acid pKa
10.795356
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8240396
LogD (pH = 7.4)
0.8598131
Log P
0.860861
Molar Refractivity
70.5982
Polarizability
25.700508
Polar Surface Area
77.24
Rotatable Bonds
3
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
No Data Available
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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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