Molecule

ID:116257

General Information
Structure
Molecular Formula
C₈H₇ClN₂OS
Molecular Mass
214.67198
Exact Mass
213.99676153
Charge
0
InChI
InChI=1S/C8H7ClN2OS/c1-12-5-3-2-4(9)7-6(5)11-8(10)13-7/h2-3H,1H3,(H2,10,11)
InChIKey
CLFYPDRIWLKZOS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)N)Cl
Isomeric Smiles
c12c(sc(n1)N)c(ccc2OC)Cl
Calculated Properties
JChem
Acid pKa
17.121264
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.410044
LogD (pH = 7.4)
2.4151044
Log P
2.4151692
Molar Refractivity
52.5704
Polarizability
21.176552
Polar Surface Area
48.14
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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