Molecule

ID:45519

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-18-12-5-4-10(14)7-11(12)16-13(17)9-3-2-6-15-8-9/h2-8H,14H2,1H3,(H,16,17)
InChIKey
NHJJINUCRZDQRQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)c1cccnc1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.536683
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.81502056
LogD (pH = 7.4)
0.86022204
Log P
0.860861
Molar Refractivity
70.5982
Polarizability
25.701033
Polar Surface Area
77.24
Rotatable Bonds
3
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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