Molecule

ID:14092

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O
Molecular Mass
263.29392
Exact Mass
263.10586205
Charge
0
InChI
InChI=1S/C16H13N3O/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(18)8-14(12)20-16(13)19/h1-8,15H,18-19H2
InChIKey
WGEMWNLLRMXKMZ-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)Oc2c(C1c1ccccc1)ccc(c2)N
Isomeric Smiles
C1(c2c(OC(=C1C#N)N)cc(cc2)N)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1993334
LogD (pH = 7.4)
2.2044127
Log P
2.204478
Molar Refractivity
87.7834
Polarizability
29.10486
Polar Surface Area
85.06
Rotatable Bonds
1
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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