Molecule

ID:63963

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c1-5-2-3-10-6(5)7(11)8-4-9-10/h2-4H,1H3,(H,8,9,11)
InChIKey
AEDCOWYMDRVJLG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn2c1c(=O)nc[nH]2
Isomeric Smiles
c1(=O)c2n(ccc2C)[nH]cn1
Calculated Properties
JChem
Acid pKa
9.682167
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.38134533
LogD (pH = 7.4)
0.3793056
Log P
0.38137618
Molar Refractivity
52.172
Polarizability
14.695272
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
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Molecule Details
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References
Bioactivity
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