Molecule

ID:83103

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₅S
Molecular Mass
217.25038
Exact Mass
217.04221625
Charge
0
InChI
InChI=1S/C9H7N5S/c10-14-8-7-6(12-4-13-8)5-2-1-3-11-9(5)15-7/h1-4H,10H2,(H,12,13,14)
InChIKey
BWDIWBDALAXXHK-UHFFFAOYSA-N
Canonic Smiles
NNc1ncnc2c1sc1c2cccn1
Isomeric Smiles
s1c2c(ncnc2NN)c2cccnc12
Calculated Properties
JChem
Acid pKa
16.850555
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5320461
LogD (pH = 7.4)
1.5411124
Log P
1.5430832
Molar Refractivity
59.7406
Polarizability
23.239843
Polar Surface Area
76.72
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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