Molecule

ID:76225

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃S
Molecular Mass
227.7138
Exact Mass
227.02839602
Charge
0
InChI
InChI=1S/C9H9N3S.ClH/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9;/h1-4,6H,5,10H2;1H
InChIKey
WUUGGOQPXZDQNW-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1csnn1.Cl
Isomeric Smiles
n1nc(cs1)c1ccc(cc1)CN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2571431
LogD (pH = 7.4)
-0.24596682
Log P
1.7208276
Molar Refractivity
53.5936
Polarizability
21.575205
Polar Surface Area
51.8
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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