Molecule

ID:23943

General Information
Structure
Molecular Formula
C₉H₁₁ClN₂S
Molecular Mass
214.71504
Exact Mass
214.03314704
Charge
0
InChI
InChI=1S/C9H10N2S.ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;/h2-6H,10H2,1H3;1H
InChIKey
VQFNLUOAQQCKBK-UHFFFAOYSA-N
Canonic Smiles
CC(c1nc2c(s1)cccc2)N.Cl
Isomeric Smiles
c12c(sc(n1)C(C)N)cccc2.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.4826458
LogD (pH = 7.4)
1.2118227
Log P
1.8811709
Molar Refractivity
49.423
Polarizability
20.85363
Polar Surface Area
38.91
Rotatable Bonds
1
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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