Molecule

ID:4975

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₅O₂
Molecular Mass
321.3333
Exact Mass
321.12257475
Charge
0
InChI
InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
InChIKey
ZUJWSOPIDUWELP-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N)nc(c1)C#Cc1ccccc1CNn1ccoc1=O
Isomeric Smiles
c1cn(c(=O)o1)NCc1c(cccc1)C#Cc1cc(nc(n1)N)C
Calculated Properties
JChem
Acid pKa
16.6079
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.19943
LogD (pH = 7.4)
2.215523
Log P
2.2157319
Molar Refractivity
95.1858
Polarizability
33.33725
Polar Surface Area
93.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.53
LOG S
-4.13
Solubility (Water)
2.41e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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