Molecule

ID:85395

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃S
Molecular Mass
195.28462
Exact Mass
195.08301843
Charge
0
InChI
InChI=1S/C9H13N3S/c1-6-3-4-8(7(2)5-6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKey
YTRJQDFRZLKDHZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1ccc(cc1C)C
Isomeric Smiles
N(c1c(cc(cc1)C)C)C(=S)NN
Calculated Properties
JChem
Acid pKa
9.545831
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.4912832
LogD (pH = 7.4)
2.4946284
Log P
2.4976473
Molar Refractivity
62.1551
Polarizability
22.850204
Polar Surface Area
50.08
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
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Molecule Details
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References
Bioactivity
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