Molecule

ID:39999

General Information
Structure
Molecular Formula
C₁₈H₁₃N₃O
Molecular Mass
287.31532
Exact Mass
287.10586205
Charge
0
InChI
InChI=1S/C18H13N3O/c1-12-7-9-13(10-8-12)16-15(11-19)18(22)21-17(20-16)14-5-3-2-4-6-14/h2-10H,1H3,(H,20,21,22)
InChIKey
JHDFNPWGICFHQU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(nc1c1ccc(cc1)C)c1ccccc1
Isomeric Smiles
c1(c(nc(nc1O)c1ccccc1)c1ccc(cc1)C)C#N
Calculated Properties
JChem
Acid pKa
10.738541
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.142472
LogD (pH = 7.4)
5.1422806
Log P
5.142474
Molar Refractivity
95.9548
Polarizability
34.042393
Polar Surface Area
69.8
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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