Molecule

ID:85129

General Information
Structure
Molecular Formula
C₁₃H₁₁ClN₂OS₂
Molecular Mass
310.82224
Exact Mass
310.00013266
Charge
0
InChI
InChI=1S/C13H11ClN2OS2/c1-18-13-16-12(15)11(19-13)10(17)7-4-8-2-5-9(14)6-3-8/h2-7H,15H2,1H3
InChIKey
XVRSGCDTFOQNAC-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(c(s1)C(=O)/C=C/c1ccc(cc1)Cl)N
Isomeric Smiles
n1c(sc(c1N)C(=O)/C=C/c1ccc(cc1)Cl)SC
Calculated Properties
JChem
Acid pKa
15.700402
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.0135984
LogD (pH = 7.4)
5.013601
Log P
5.013601
Molar Refractivity
83.9204
Polarizability
31.050028
Polar Surface Area
55.98
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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