Molecule

ID:50820

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c1-5-8-7(11)6-3-2-4-10(6)9-5/h2-4H,1H3,(H,8,9,11)
InChIKey
KYLCRQWYTHFOLK-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2cccc2c(=O)[nH]1
Isomeric Smiles
c12n(nc([nH]c1=O)C)ccc2
Calculated Properties
JChem
Acid pKa
9.460786
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.40335485
LogD (pH = 7.4)
-0.40657696
Log P
-0.40324318
Molar Refractivity
41.2064
Polarizability
14.576034
Polar Surface Area
46.39
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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