Molecule

ID:29692

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)
InChIKey
YFOKBFRTGLSZLU-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)c1cnc[nH]1
Isomeric Smiles
c1c(cccn1)c1cnc[nH]1
Calculated Properties
JChem
Acid pKa
13.335292
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21010172
LogD (pH = 7.4)
0.65837044
Log P
0.67017907
Molar Refractivity
41.6201
Polarizability
17.22848
Polar Surface Area
41.57
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
References
Bioactivity
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