Molecule

ID:16762

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S
Molecular Mass
193.26874
Exact Mass
193.06736837
Charge
0
InChI
InChI=1S/C9H11N3S/c1-7(8-3-2-6-13-8)12-9(10)4-5-11-12/h2-7H,10H2,1H3
InChIKey
CPVPMUSLZDTBPE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccnn1C(c1cccs1)C
Isomeric Smiles
n1(C(c2cccs2)C)c(ccn1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7122765
LogD (pH = 7.4)
1.715361
Log P
1.7154005
Molar Refractivity
64.8364
Polarizability
20.1242
Polar Surface Area
43.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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