Molecule

ID:60970

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₅O
Molecular Mass
291.30732
Exact Mass
291.11201006
Charge
0
InChI
InChI=1S/C16H13N5O/c1-11-14-13(21-16(19-11)17-10-18-21)7-8-20(15(14)22)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKey
WTCIYJOGQJHASS-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2ncnn2c2c1c(=O)n(cc2)Cc1ccccc1
Isomeric Smiles
c12c(n3c(nc2C)ncn3)ccn(c1=O)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.563057
LogD (pH = 7.4)
1.563057
Log P
1.563057
Molar Refractivity
94.961
Polarizability
30.3457
Polar Surface Area
63.39
Rotatable Bonds
2
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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