Molecule

ID:12602

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃S
Molecular Mass
191.25286
Exact Mass
191.0517183
Charge
0
InChI
InChI=1S/C9H9N3S/c1-6-3-2-4-7(5-6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
InChIKey
LPOIZXBPFTXVAO-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)c1nnc(s1)N
Isomeric Smiles
n1nc(sc1c1cccc(c1)C)N
Calculated Properties
JChem
Acid pKa
14.871583
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1418009
LogD (pH = 7.4)
2.1418076
Log P
2.1418076
Molar Refractivity
65.7057
Polarizability
20.408442
Polar Surface Area
51.8
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
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References
Bioactivity
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