Molecule

ID:118822

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N₃O
Molecular Mass
275.30462
Exact Mass
275.10586205
Charge
0
InChI
InChI=1S/C17H13N3O/c18-10-15-16(11-20-17(15)19)12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9,11,20H,19H2
InChIKey
BMCRLJVEFBZFJC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)[nH]cc1c1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1(c(c[nH]c1N)c1ccc(Oc2ccccc2)cc1)C#N
Calculated Properties
JChem
Acid pKa
15.672207
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3170817
LogD (pH = 7.4)
3.3171034
Log P
3.3171036
Molar Refractivity
81.8691
Polarizability
32.33128
Polar Surface Area
74.83
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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