Molecule

ID:83702

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅O
Molecular Mass
191.18996
Exact Mass
191.08070993
Charge
0
InChI
InChI=1S/C8H9N5O/c1-14-5-2-3-6-7(4-5)12-13-8(10-6)11-9/h2-4H,9H2,1H3,(H,10,11,13)
InChIKey
OXMIZPFVOATHOH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nnc(n2)NN
Isomeric Smiles
n1c(nnc2cc(ccc12)OC)NN
Calculated Properties
JChem
Acid pKa
14.499777
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.60532016
LogD (pH = 7.4)
0.72034293
Log P
0.7439003
Molar Refractivity
54.4077
Polarizability
20.251925
Polar Surface Area
85.95
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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