Molecule

ID:58014

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c1-20-12-7-5-11(6-8-12)13-10-15(19)18(17-13)14-4-2-3-9-16-14/h2-10,19H,1H3
InChIKey
AQTAEOLQPCGGCC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nn(c(c1)O)c1ccccn1
Isomeric Smiles
n1(nc(cc1O)c1ccc(cc1)OC)c1ncccc1
Calculated Properties
JChem
Acid pKa
6.3315206
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0382383
LogD (pH = 7.4)
2.068878
Log P
3.0969796
Molar Refractivity
75.0379
Polarizability
29.911491
Polar Surface Area
60.17
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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