Molecule

ID:40001

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃N₃O₂
Molecular Mass
303.31472
Exact Mass
303.10077667
Charge
0
InChI
InChI=1S/C18H13N3O2/c1-23-15-10-6-5-9-13(15)16-14(11-19)18(22)21-17(20-16)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22)
InChIKey
ABFWRAIWCFJGQI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(nc1c1ccccc1OC)c1ccccc1
Isomeric Smiles
c1(c(nc(nc1O)c1ccccc1)c1ccccc1OC)C#N
Calculated Properties
JChem
Acid pKa
10.678408
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.4465804
LogD (pH = 7.4)
4.446361
Log P
4.4465833
Molar Refractivity
97.3768
Polarizability
34.76354
Polar Surface Area
79.03
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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