Molecule

ID:60901

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₅O
Molecular Mass
283.32838
Exact Mass
283.14331019
Charge
0
InChI
InChI=1S/C15H17N5O/c1-10-9-13(21)18-15(17-10)19-14(16)20-8-4-6-11-5-2-3-7-12(11)20/h2-3,5,7,9H,4,6,8H2,1H3,(H3,16,17,18,19,21)
InChIKey
ROBNWQBUCKEUBR-UHFFFAOYSA-N
Canonic Smiles
N=C(N1CCCc2c1cccc2)/N=c\1/[nH]c(C)cc(=O)[nH]1
Isomeric Smiles
c\1(=N/C(=N)N2c3c(CCC2)cccc3)/[nH]c(=O)cc([nH]1)C
Calculated Properties
JChem
Acid pKa
11.521961
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.764936
LogD (pH = 7.4)
-0.665801
Log P
1.3441665
Molar Refractivity
93.1606
Polarizability
30.06394
Polar Surface Area
80.58
Rotatable Bonds
0
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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