Molecule

ID:117866

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅O
Molecular Mass
177.16338
Exact Mass
177.06505987
Charge
0
InChI
InChI=1S/C7H7N5O/c8-4-5-11-7(12-13-5)6-9-2-1-3-10-6/h1-3H,4,8H2
InChIKey
XIHCCFHPOUDIPQ-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1ncccn1
Isomeric Smiles
c1(nc(on1)CN)c1ncccn1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3718135
LogD (pH = 7.4)
0.04687867
Log P
0.22034088
Molar Refractivity
66.8248
Polarizability
16.715164
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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