Molecule
ID:112898
General Information
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-6H,(H,10,11)
InChIKey
QWZSAEUNIBEKIZ-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)c1ncc[nH]1
Isomeric Smiles
c1(ncc[nH]1)c1ccncc1
Calculated Properties
JChem
Acid pKa
12.581993
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.0020241865
LogD (pH = 7.4)
0.63526005
Log P
0.66187364
Molar Refractivity
51.9575
Polarizability
16.51736
Polar Surface Area
41.57
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
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Molecule Details
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References
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Bioactivity
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