Molecule

ID:53237

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅O
Molecular Mass
177.16338
Exact Mass
177.06505987
Charge
0
InChI
InChI=1S/C7H7N5O/c8-3-6-11-7(12-13-6)5-4-9-1-2-10-5/h1-2,4H,3,8H2
InChIKey
SWHSAWZNCSKHPX-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1cnccn1
Isomeric Smiles
c1cncc(n1)c1noc(n1)CN
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2329457
LogD (pH = 7.4)
-0.80913204
Log P
-0.63293505
Molar Refractivity
55.1998
Polarizability
17.34475
Polar Surface Area
90.72
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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