Molecule

ID:31216

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂S₂
Molecular Mass
246.78004
Exact Mass
246.00521804
Charge
0
InChI
InChI=1S/C9H10N2S2.ClH/c1-2-6-8(11-9(10)13-6)7-4-3-5-12-7;/h3-5H,2H2,1H3,(H2,10,11);1H
InChIKey
QSTGMIJSGMAKQR-UHFFFAOYSA-N
Canonic Smiles
CCc1sc(nc1c1cccs1)N.Cl
Isomeric Smiles
c1(nc(sc1CC)N)c1sccc1.Cl
Calculated Properties
JChem
Acid pKa
17.483805
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3632565
LogD (pH = 7.4)
3.3876946
Log P
3.3880157
Molar Refractivity
56.6745
Polarizability
22.449081
Polar Surface Area
38.91
Rotatable Bonds
2
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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