Molecule

ID:40778

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c1-11-6-2-3-10-7(9)5(6)4-8/h2-3H,1H3,(H2,9,10)
InChIKey
ULYBLKYAFIOZRK-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(c1C#N)N
Isomeric Smiles
c1(c(nccc1OC)N)C#N
Calculated Properties
JChem
Acid pKa
19.057291
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.14671989
LogD (pH = 7.4)
0.21852706
Log P
0.21952988
Molar Refractivity
41.0998
Polarizability
14.941145
Polar Surface Area
71.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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