Molecule

ID:117644

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₅O
Molecular Mass
165.15268
Exact Mass
165.06505987
Charge
0
InChI
InChI=1S/C6H7N5O/c1-11-4(2-3-8-11)5-9-10-6(7)12-5/h2-3H,1H3,(H2,7,10)
InChIKey
NSDYZEMIJHVYLH-UHFFFAOYSA-N
Canonic Smiles
Cn1nccc1c1nnc(o1)N
Isomeric Smiles
c1(c2n(ncc2)C)oc(nn1)N
Calculated Properties
JChem
Acid pKa
12.6574955
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8173695
LogD (pH = 7.4)
-0.81736135
Log P
-0.817359
Molar Refractivity
65.0398
Polarizability
15.501708
Polar Surface Area
82.76
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
No Data Available
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Molecule Details
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References
Bioactivity
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