Molecule

ID:87158

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c11-5-10-7-4-2-1-3-6(7)8-9-10/h1-4,11H,5H2
InChIKey
MXJIHEXYGRXHGP-UHFFFAOYSA-N
Canonic Smiles
OCn1nnc2c1cccc2
Isomeric Smiles
n1nc2ccccc2n1CO
Calculated Properties
JChem
Acid pKa
13.292216
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.844954
LogD (pH = 7.4)
0.8449566
Log P
0.8449572
Molar Refractivity
50.3759
Polarizability
16.225866
Polar Surface Area
50.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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
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Bioactivity
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