Molecule

ID:60866

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O
Molecular Mass
191.18996
Exact Mass
191.08070993
Charge
0
InChI
InChI=1S/C8H9N5O/c9-7-11-5-12-8(13-7)10-4-6-2-1-3-14-6/h1-3,5H,4H2,(H3,9,10,11,12,13)
InChIKey
WWAKIQZEDXQUQS-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)NCc1ccco1
Isomeric Smiles
n1c(ncnc1N)NCc1occc1
Calculated Properties
JChem
Acid pKa
13.393808
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.3759041
LogD (pH = 7.4)
0.63723755
Log P
0.641876
Molar Refractivity
54.3113
Polarizability
18.292978
Polar Surface Area
89.86
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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