Molecule

ID:123186

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₆O
Molecular Mass
204.18872
Exact Mass
204.07595891
Charge
0
InChI
InChI=1S/C8H8N6O/c1-15-4-6-12-8-11-3-5(2-9)7(10)14(8)13-6/h3H,4,10H2,1H3
InChIKey
JLRWDMXYAXLBBF-UHFFFAOYSA-N
Canonic Smiles
COCc1nn2c(n1)ncc(c2N)C#N
Isomeric Smiles
n12c(nc(n2)COC)ncc(c1N)C#N
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.27965972
LogD (pH = 7.4)
-0.2796596
Log P
-0.27965957
Molar Refractivity
64.358
Polarizability
18.96496
Polar Surface Area
102.12
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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