Molecule

ID:120788

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c14-11-2-1-6-16-13(11)17-10-3-4-12-9(8-10)5-7-15-12/h1-8,15H,14H2
InChIKey
FUHMCPKMMGLHQE-UHFFFAOYSA-N
Canonic Smiles
Nc1cccnc1Oc1ccc2c(c1)cc[nH]2
Isomeric Smiles
c1(Oc2cc3c([nH]cc3)cc2)ncccc1N
Calculated Properties
JChem
Acid pKa
16.56528
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1198616
LogD (pH = 7.4)
2.1201506
Log P
2.1201541
Molar Refractivity
66.2423
Polarizability
26.129482
Polar Surface Area
63.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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